N-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C21H16Cl2F3N5O2S — CID 59393596

IUPACN-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC2CSC2)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C21H16Cl2F3N5O2S/c1-10-5-11(22)6-13(19(32)28-12-8-34-9-12)17(10)29-20(33)15-7-16(21(24,25)26)30-31(15)18-14(23)3-2-4-27-18/h2-7,12H,8-9H2,1H3,(H,28,32)(H,29,33)
InChIKeyFTLNDWPMJSYZNH-UHFFFAOYSA-N
MW530.36 g/mol
LogP5.00
Rot. Bonds5

About N-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59393596) has the molecular formula C21H16Cl2F3N5O2S and a molecular weight of 530.36 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID59393596
Molecular FormulaC21H16Cl2F3N5O2S
Molecular Weight530.36 g/mol
Exact Mass529.04
IUPAC NameN-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC2CSC2)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C21H16Cl2F3N5O2S/c1-10-5-11(22)6-13(19(32)28-12-8-34-9-12)17(10)29-20(33)15-7-16(21(24,25)26)30-31(15)18-14(23)3-2-4-27-18/h2-7,12H,8-9H2,1H3,(H,28,32)(H,29,33)
InChIKeyFTLNDWPMJSYZNH-UHFFFAOYSA-N
XLogP5.00
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.36
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride
CID 118471380
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58899289
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 90356835
N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11272470
N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
CID 58507163
N-[4-chloro-2-methyl-6-[1-(methylsulfonimidoyl)propan-2-ylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59743161
N-[2-chloro-6-(cyclobutylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59393576
N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 139391840
N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 91015516
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 139370594
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane
CID 159513798
N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 163880383

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59393596) is N-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NC2CSC2)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is FTLNDWPMJSYZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N5O2S/c1-10-5-11(22)6-13(19(32)28-12-8-34-9-12)17(10)29-20(33)15-7-16(21(24,25)26)30-31(15)18-14(23)3-2-4-27-18/h2-7,12H,8-9H2,1H3,(H,28,32)(H,29,33).
What are the key properties of N-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 530.36 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59393596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).