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

C21H18ClF3N6O2 — CID 159513798

IUPAC1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane
SMILESC.CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C20H14ClF3N6O2.CH4/c1-10-6-11(9-25)7-12(18(31)26-2)16(10)28-19(32)14-8-15(20(22,23)24)29-30(14)17-13(21)4-3-5-27-17;/h3-8H,1-2H3,(H,26,31)(H,28,32);1H4
InChIKeyMAXSJVXDKBFLFM-UHFFFAOYSA-N
MW478.86 g/mol
LogP4.37
Rot. Bonds4

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

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane (PubChem CID 159513798) has the molecular formula C21H18ClF3N6O2 and a molecular weight of 478.86 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane
PubChem CID159513798
Molecular FormulaC21H18ClF3N6O2
Molecular Weight478.86 g/mol
Exact Mass478.11
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane
SMILESC.CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C20H14ClF3N6O2.CH4/c1-10-6-11(9-25)7-12(18(31)26-2)16(10)28-19(32)14-8-15(20(22,23)24)29-30(14)17-13(21)4-3-5-27-17;/h3-8H,1-2H3,(H,26,31)(H,28,32);1H4
InChIKeyMAXSJVXDKBFLFM-UHFFFAOYSA-N
XLogP4.37
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.86
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]carbamate
CID 140670332
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyrazole-5-carboxamide
CID 58057004
3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide
CID 58057073
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5,6-dichlorobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide
CID 58507470
5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride
CID 118471380
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CID 58899289
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 90356835
4-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide
CID 170356680
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58507115
N-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59514625
amino-[2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3,5-dimethylbenzoyl]azanide;ethane;methanol;yttrium
CID 145498277
1-(3-chloro-2-pyridinyl)-N-[2-[(dimethylcarbamoylamino)carbamoyl]-4,6-dimethylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane
CID 143438840

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane (CID 159513798) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane is C.CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane?
The InChIKey is MAXSJVXDKBFLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6O2.CH4/c1-10-6-11(9-25)7-12(18(31)26-2)16(10)28-19(32)14-8-15(20(22,23)24)29-30(14)17-13(21)4-3-5-27-17;/h3-8H,1-2H3,(H,26,31)(H,28,32);1H4.
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane?
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane has a molecular weight of 478.86 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane is sourced from PubChem (CID 159513798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).