3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide

C19H13BrClF2N5O4 — CID 59549464

IUPAC3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)c(C)cc2c1OC(F)(F)O2
InChIInChI=1S/C19H13BrClF2N5O4/c1-8-6-11-15(32-19(22,23)31-11)13(18(30)24-2)14(8)26-17(29)10-7-12(20)27-28(10)16-9(21)4-3-5-25-16/h3-7H,1-2H3,(H,24,30)(H,26,29)
InChIKeyPKABRPGVQXDILS-UHFFFAOYSA-N
MW528.70 g/mol
LogP3.93
Rot. Bonds4

About 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide (PubChem CID 59549464) has the molecular formula C19H13BrClF2N5O4 and a molecular weight of 528.70 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide
PubChem CID59549464
Molecular FormulaC19H13BrClF2N5O4
Molecular Weight528.70 g/mol
Exact Mass526.98
IUPAC Name3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)c(C)cc2c1OC(F)(F)O2
InChIInChI=1S/C19H13BrClF2N5O4/c1-8-6-11-15(32-19(22,23)31-11)13(18(30)24-2)14(8)26-17(29)10-7-12(20)27-28(10)16-9(21)4-3-5-25-16/h3-7H,1-2H3,(H,24,30)(H,26,29)
InChIKeyPKABRPGVQXDILS-UHFFFAOYSA-N
XLogP3.93
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
6-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-N,5-dimethylpyrazolo[1,5-a]pyridine-7-carboxamide
CID 142609300
3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide
CID 10141961
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
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[2-(methylamino)-2-oxoethyl]phenyl]pyrazole-5-carboxamide
CID 123831656
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid
CID 121248607
3-bromo-1-(3-chloro-2-pyridinyl)-N-(2-cyano-6-methylphenyl)pyrazole-5-carboxamide
CID 71517335
3-bromo-N-(4-chloro-2-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 141285430
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide
CID 118496622
3-bromo-N-[4-bromo-2-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 71724368
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid
CID 67468671
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide?
The IUPAC name of 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) is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide is CNC(=O)c1c(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)c(C)cc2c1OC(F)(F)O2.
What is the InChIKey of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide?
The InChIKey is PKABRPGVQXDILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClF2N5O4/c1-8-6-11-15(32-19(22,23)31-11)13(18(30)24-2)14(8)26-17(29)10-7-12(20)27-28(10)16-9(21)4-3-5-25-16/h3-7H,1-2H3,(H,24,30)(H,26,29).
What are the key properties of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide?
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide has a molecular weight of 528.70 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 59549464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).