N-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide

C19H10BrClF5N5O5 — CID 175541263

IUPACN-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESNC(=O)c1cc2c(c(Br)c1NC(=O)c1cc(OC(F)C(F)F)nn1-c1ncccc1Cl)OC(F)(F)O2
InChIInChI=1S/C19H10BrClF5N5O5/c20-11-12(6(16(27)32)4-9-13(11)36-19(25,26)35-9)29-18(33)8-5-10(34-15(24)14(22)23)30-31(8)17-7(21)2-1-3-28-17/h1-5,14-15H,(H2,27,32)(H,29,33)
InChIKeyVHAIYNYOVJDDLX-UHFFFAOYSA-N
MW598.67 g/mol
LogP4.30
Rot. Bonds7

About N-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide

N-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide (PubChem CID 175541263) has the molecular formula C19H10BrClF5N5O5 and a molecular weight of 598.67 g/mol. Its IUPAC name is N-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide
PubChem CID175541263
Molecular FormulaC19H10BrClF5N5O5
Molecular Weight598.67 g/mol
Exact Mass596.95
IUPAC NameN-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESNC(=O)c1cc2c(c(Br)c1NC(=O)c1cc(OC(F)C(F)F)nn1-c1ncccc1Cl)OC(F)(F)O2
InChIInChI=1S/C19H10BrClF5N5O5/c20-11-12(6(16(27)32)4-9-13(11)36-19(25,26)35-9)29-18(33)8-5-10(34-15(24)14(22)23)30-31(8)17-7(21)2-1-3-28-17/h1-5,14-15H,(H2,27,32)(H,29,33)
InChIKeyVHAIYNYOVJDDLX-UHFFFAOYSA-N
XLogP4.30
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.67
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(propan-2-ylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide
CID 59549362
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide
CID 59549464
6-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-methylquinoline-7-carboxamide
CID 167472692
N-(3-carbamoyl-1-chloronaphthalen-2-yl)-1-(3-chloro-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carboxamide
CID 167472704
3-bromo-N-(2-carbamoyl-4,5-dimethoxyphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 167793226
N-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
CID 175086276
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 90356835
N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 89210173
N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 157058106
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide
CID 158584707
N-[4-[2-[bis(prop-2-enyl)amino]-1,1-difluoro-2-oxoethyl]-2-carbamoyl-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 168933115
N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 139371190

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The IUPAC name of N-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide (CID 175541263) is N-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The canonical SMILES for N-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide is NC(=O)c1cc2c(c(Br)c1NC(=O)c1cc(OC(F)C(F)F)nn1-c1ncccc1Cl)OC(F)(F)O2.
What is the InChIKey of N-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
The InChIKey is VHAIYNYOVJDDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrClF5N5O5/c20-11-12(6(16(27)32)4-9-13(11)36-19(25,26)35-9)29-18(33)8-5-10(34-15(24)14(22)23)30-31(8)17-7(21)2-1-3-28-17/h1-5,14-15H,(H2,27,32)(H,29,33).
What are the key properties of N-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide?
N-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide has a molecular weight of 598.67 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide is sourced from PubChem (CID 175541263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).