4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide

C23H23ClF3N3O2S — CID 19852074

IUPAC4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide
SMILESCSCCCC1(C(C)=O)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClF3N3O2S/c1-15(31)22(12-3-13-33-2)14-30(29-20(22)16-4-8-18(24)9-5-16)21(32)28-19-10-6-17(7-11-19)23(25,26)27/h4-11H,3,12-14H2,1-2H3,(H,28,32)
InChIKeyUUELITZTEILUPA-UHFFFAOYSA-N
MW497.97 g/mol
LogP6.33
Rot. Bonds7

About 4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide

4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide (PubChem CID 19852074) has the molecular formula C23H23ClF3N3O2S and a molecular weight of 497.97 g/mol. Its IUPAC name is 4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide
PubChem CID19852074
Molecular FormulaC23H23ClF3N3O2S
Molecular Weight497.97 g/mol
Exact Mass497.12
IUPAC Name4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide
SMILESCSCCCC1(C(C)=O)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClF3N3O2S/c1-15(31)22(12-3-13-33-2)14-30(29-20(22)16-4-8-18(24)9-5-16)21(32)28-19-10-6-17(7-11-19)23(25,26)27/h4-11H,3,12-14H2,1-2H3,(H,28,32)
InChIKeyUUELITZTEILUPA-UHFFFAOYSA-N
XLogP6.33
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.97
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride
CID 18980972
5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylic acid
CID 18980917
4-acetyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide
CID 19852210
ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate
CID 19852238
S-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate
CID 19852547
5-(4-chlorophenyl)-4-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18980998
methyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate
CID 54363812
5-[3-chloro-4-(trifluoromethyl)phenyl]-N-[3-cyano-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
CID 19852377
N-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 139656461
5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 19852747
N-(3-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
CID 19852566
methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate
CID 139656235

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide?
The IUPAC name of 4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide (CID 19852074) is 4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide.
What is the SMILES notation for 4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide?
The canonical SMILES for 4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide is CSCCCC1(C(C)=O)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of 4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide?
The InChIKey is UUELITZTEILUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O2S/c1-15(31)22(12-3-13-33-2)14-30(29-20(22)16-4-8-18(24)9-5-16)21(32)28-19-10-6-17(7-11-19)23(25,26)27/h4-11H,3,12-14H2,1-2H3,(H,28,32).
What are the key properties of 4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide?
4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide has a molecular weight of 497.97 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).