3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide

C21H16BrClN6O3 — CID 58202277

IUPAC3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide
SMILESCC(=O)CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C21H16BrClN6O3/c1-11-6-13(9-24)7-14(20(31)26-10-12(2)30)18(11)27-21(32)16-8-17(22)28-29(16)19-15(23)4-3-5-25-19/h3-8H,10H2,1-2H3,(H,26,31)(H,27,32)
InChIKeySXUHWYIEHBSJBR-UHFFFAOYSA-N
MW515.76 g/mol
LogP3.43
Rot. Bonds6

About 3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide

3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide (PubChem CID 58202277) has the molecular formula C21H16BrClN6O3 and a molecular weight of 515.76 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide
PubChem CID58202277
Molecular FormulaC21H16BrClN6O3
Molecular Weight515.76 g/mol
Exact Mass514.02
IUPAC Name3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide
SMILESCC(=O)CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C21H16BrClN6O3/c1-11-6-13(9-24)7-14(20(31)26-10-12(2)30)18(11)27-21(32)16-8-17(22)28-29(16)19-15(23)4-3-5-25-19/h3-8H,10H2,1-2H3,(H,26,31)(H,27,32)
InChIKeySXUHWYIEHBSJBR-UHFFFAOYSA-N
XLogP3.43
TPSA129.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.76
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-4-nitro-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide
CID 58202420
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[ethyl(methylamino)carbamoyl]-6-methylphenyl]pyrazole-5-carboxamide
CID 134562074
amino-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]azanide;dimethylazanide;yttrium
CID 145498242
methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate
CID 151096234
3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 150047595
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-chloro-2-pyridinyl)-N-[2,4-dimethyl-6-(2-oxopropylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 58202337
[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid
CID 122526088
2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid
CID 146015219
[2-[3-bromo-5-[[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
CID 147661338
3-bromo-1-(3-chloro-2-pyridinyl)-N-(2-cyano-6-methylphenyl)pyrazole-5-carboxamide
CID 71517335
3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide
CID 25156990

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide (CID 58202277) is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide is CC(=O)CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide?
The InChIKey is SXUHWYIEHBSJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN6O3/c1-11-6-13(9-24)7-14(20(31)26-10-12(2)30)18(11)27-21(32)16-8-17(22)28-29(16)19-15(23)4-3-5-25-19/h3-8H,10H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide?
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide has a molecular weight of 515.76 g/mol, XLogP of 3.43, 6 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-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58202277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).