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

C27H20BrCl2F3N8O3 — CID 87709756

IUPAC3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.N#CCNC(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C18H14BrCl2N5O2.C9H6F3N3O/c1-9-6-10(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;10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h3-8H,1-2H3,(H,22,27)(H,24,28);1,3,5H,4H2,(H,15,16)
InChIKeyHMGVQOUCUBLUBC-UHFFFAOYSA-N
MW712.31 g/mol
LogP5.61
Rot. Bonds6

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

3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 87709756) has the molecular formula C27H20BrCl2F3N8O3 and a molecular weight of 712.31 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-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID87709756
Molecular FormulaC27H20BrCl2F3N8O3
Molecular Weight712.31 g/mol
Exact Mass710.02
IUPAC Name3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.N#CCNC(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C18H14BrCl2N5O2.C9H6F3N3O/c1-9-6-10(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;10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h3-8H,1-2H3,(H,22,27)(H,24,28);1,3,5H,4H2,(H,15,16)
InChIKeyHMGVQOUCUBLUBC-UHFFFAOYSA-N
XLogP5.61
TPSA154.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.31
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide (CID 87709756) is 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-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-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.N#CCNC(=O)c1cnccc1C(F)(F)F.
What is the InChIKey of 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is HMGVQOUCUBLUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrCl2N5O2.C9H6F3N3O/c1-9-6-10(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;10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h3-8H,1-2H3,(H,22,27)(H,24,28);1,3,5H,4H2,(H,15,16).
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-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide?
3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 712.31 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 87709756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).