3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C94H66BrCl8F6N29O10 — CID 158342721

IUPAC3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)NC)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c(C(N)=O)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cl)nn2-c2ncccc2Cl)c(C(=O)NC)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cl)nn2-c2ncccc2Cl)c(C(N)=O)c1
InChIInChI=1S/C20H14ClF3N6O2.C19H14Cl2N6O2.C19H12ClF3N6O2.C18H14BrCl2N5O2.C18H12Cl2N6O2/c1-10-7-11(25-2)8-12(18(31)26-3)16(10)28-19(32)14-9-15(20(22,23)24)29-30(14)17-13(21)5-4-6-27-17;1-10-7-11(22-2)8-12(18(28)23-3)16(10)25-19(29)14-9-15(21)26-27(14)17-13(20)5-4-6-24-17;1-9-6-10(25-2)7-11(16(24)30)15(9)27-18(31)13-8-14(19(21,22)23)28-29(13)17-12(20)4-3-5-26-17;1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16;1-9-6-10(22-2)7-11(16(21)27)15(9)24-18(28)13-8-14(20)25-26(13)17-12(19)4-3-5-23-17/h4-9H,1,3H3,(H,26,31)(H,28,32);4-9H,1,3H3,(H,23,28)(H,25,29);3-8H,1H3,(H2,24,30)(H,27,31);3-8H,1-2H3,(H,22,27)(H,24,28);3-8H,1H3,(H2,21,27)(H,24,28)
InChIKeyGRIWILHSJNCAQE-UHFFFAOYSA-N
MW2239.27 g/mol
LogP20.65
Rot. Bonds20

About 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 158342721) has the molecular formula C94H66BrCl8F6N29O10 and a molecular weight of 2239.27 g/mol. Its IUPAC name is 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID158342721
Molecular FormulaC94H66BrCl8F6N29O10
Molecular Weight2239.27 g/mol
Exact Mass2233.21
IUPAC Name3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)NC)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c(C(N)=O)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cl)nn2-c2ncccc2Cl)c(C(=O)NC)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cl)nn2-c2ncccc2Cl)c(C(N)=O)c1
InChIInChI=1S/C20H14ClF3N6O2.C19H14Cl2N6O2.C19H12ClF3N6O2.C18H14BrCl2N5O2.C18H12Cl2N6O2/c1-10-7-11(25-2)8-12(18(31)26-3)16(10)28-19(32)14-9-15(20(22,23)24)29-30(14)17-13(21)5-4-6-27-17;1-10-7-11(22-2)8-12(18(28)23-3)16(10)25-19(29)14-9-15(21)26-27(14)17-13(20)5-4-6-24-17;1-9-6-10(25-2)7-11(16(24)30)15(9)27-18(31)13-8-14(19(21,22)23)28-29(13)17-12(20)4-3-5-26-17;1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16;1-9-6-10(22-2)7-11(16(21)27)15(9)24-18(28)13-8-14(20)25-26(13)17-12(19)4-3-5-23-17/h4-9H,1,3H3,(H,26,31)(H,28,32);4-9H,1,3H3,(H,23,28)(H,25,29);3-8H,1H3,(H2,24,30)(H,27,31);3-8H,1-2H3,(H,22,27)(H,24,28);3-8H,1H3,(H2,21,27)(H,24,28)
InChIKeyGRIWILHSJNCAQE-UHFFFAOYSA-N
XLogP20.65
TPSA489.97 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002239.27
LogP ≤ 520.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 158342721) is 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)NC)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c(C(N)=O)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cl)nn2-c2ncccc2Cl)c(C(=O)NC)c1.[C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cl)nn2-c2ncccc2Cl)c(C(N)=O)c1.
What is the InChIKey of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is GRIWILHSJNCAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6O2.C19H14Cl2N6O2.C19H12ClF3N6O2.C18H14BrCl2N5O2.C18H12Cl2N6O2/c1-10-7-11(25-2)8-12(18(31)26-3)16(10)28-19(32)14-9-15(20(22,23)24)29-30(14)17-13(21)5-4-6-27-17;1-10-7-11(22-2)8-12(18(28)23-3)16(10)25-19(29)14-9-15(21)26-27(14)17-13(20)5-4-6-24-17;1-9-6-10(25-2)7-11(16(24)30)15(9)27-18(31)13-8-14(19(21,22)23)28-29(13)17-12(20)4-3-5-26-17;1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16;1-9-6-10(22-2)7-11(16(21)27)15(9)24-18(28)13-8-14(20)25-26(13)17-12(19)4-3-5-23-17/h4-9H,1,3H3,(H,26,31)(H,28,32);4-9H,1,3H3,(H,23,28)(H,25,29);3-8H,1H3,(H2,24,30)(H,27,31);3-8H,1-2H3,(H,22,27)(H,24,28);3-8H,1H3,(H2,21,27)(H,24,28).
What are the key properties of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 2239.27 g/mol, XLogP of 20.65, 20 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(2-carbamoyl-4-isocyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide;3-chloro-1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 158342721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).