3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide

C18H12BrFN6O2 — CID 25156990

IUPAC3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(N)=O)c1NC(=O)c1cc(Br)nn1-c1ncccc1F
InChIInChI=1S/C18H12BrFN6O2/c1-9-5-10(8-21)6-11(16(22)27)15(9)24-18(28)13-7-14(19)25-26(13)17-12(20)3-2-4-23-17/h2-7H,1H3,(H2,22,27)(H,24,28)
InChIKeyIUTIFFMBTIRBDR-UHFFFAOYSA-N
MW443.24 g/mol
LogP2.70
Rot. Bonds4

About 3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 25156990) has the molecular formula C18H12BrFN6O2 and a molecular weight of 443.24 g/mol. Its IUPAC name is 3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID25156990
Molecular FormulaC18H12BrFN6O2
Molecular Weight443.24 g/mol
Exact Mass442.02
IUPAC Name3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(N)=O)c1NC(=O)c1cc(Br)nn1-c1ncccc1F
InChIInChI=1S/C18H12BrFN6O2/c1-9-5-10(8-21)6-11(16(22)27)15(9)24-18(28)13-7-14(19)25-26(13)17-12(20)3-2-4-23-17/h2-7H,1H3,(H2,22,27)(H,24,28)
InChIKeyIUTIFFMBTIRBDR-UHFFFAOYSA-N
XLogP2.70
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.24
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-bromo-5-[[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
CID 147661338
methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate
CID 151096234
amino-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]azanide;dimethylazanide;yttrium
CID 145498242
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide
CID 58202277
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[ethyl(methylamino)carbamoyl]-6-methylphenyl]pyrazole-5-carboxamide
CID 134562074
N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530395
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-cyano-3-methylphenyl]-ethylcarbamic acid
CID 122526088
N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530367
N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-fluoro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
CID 59530403
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
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane
CID 159513798

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide (CID 25156990) is 3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(N)=O)c1NC(=O)c1cc(Br)nn1-c1ncccc1F.
What is the InChIKey of 3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is IUTIFFMBTIRBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN6O2/c1-9-5-10(8-21)6-11(16(22)27)15(9)24-18(28)13-7-14(19)25-26(13)17-12(20)3-2-4-23-17/h2-7H,1H3,(H2,22,27)(H,24,28).
What are the key properties of 3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide?
3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 443.24 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 25156990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).