1-(4-chlorophenyl)-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]pyrazole-4-carboxamide

C21H19ClF3N3OS — CID 2810621

IUPAC1-(4-chlorophenyl)-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCSCc2cccc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClF3N3OS/c1-14-19(12-27-28(14)18-7-5-17(22)6-8-18)20(29)26-9-10-30-13-15-3-2-4-16(11-15)21(23,24)25/h2-8,11-12H,9-10,13H2,1H3,(H,26,29)
InChIKeyFQMLIOWKWPSVFW-UHFFFAOYSA-N
MW453.92 g/mol
LogP5.52
Rot. Bonds7

About 1-(4-chlorophenyl)-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]pyrazole-4-carboxamide

1-(4-chlorophenyl)-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]pyrazole-4-carboxamide (PubChem CID 2810621) has the molecular formula C21H19ClF3N3OS and a molecular weight of 453.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]pyrazole-4-carboxamide
PubChem CID2810621
Molecular FormulaC21H19ClF3N3OS
Molecular Weight453.92 g/mol
Exact Mass453.09
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCSCc2cccc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClF3N3OS/c1-14-19(12-27-28(14)18-7-5-17(22)6-8-18)20(29)26-9-10-30-13-15-3-2-4-16(11-15)21(23,24)25/h2-8,11-12H,9-10,13H2,1H3,(H,26,29)
InChIKeyFQMLIOWKWPSVFW-UHFFFAOYSA-N
XLogP5.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 55.52
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

N-(4-chlorophenyl)-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 850684
1-(4-chlorophenyl)-5-methyl-N-(phenylmethyl)-N-(thiophen-2-ylmethyl)-4-pyrazolecarboxamide
CID 2810624
1-(4-chlorophenyl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 11211557
1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-methylpyrazole-4-carboxamide
CID 33948385
1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide
CID 2810622
N-{2-[(2-chloro-6-fluorobenzyl)sulfanyl]ethyl}-1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 2810778
1-(4-fluorophenyl)-5-methyl-N-(2-{[3-(trifluoromethyl)benzyl]sulfanyl}ethyl)-1H-pyrazole-4-carboxamide
CID 2810788
1-(4-fluorophenyl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 37664972
1-(4-chlorophenyl)-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 44327163
1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 44327364
1-(3,5-dimethylphenyl)-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 44327365
1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]butyl]-5-methylpyrazole-4-carboxamide
CID 155511620

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]pyrazole-4-carboxamide (CID 2810621) is 1-(4-chlorophenyl)-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]pyrazole-4-carboxamide is Cc1c(C(=O)NCCSCc2cccc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]pyrazole-4-carboxamide?
The InChIKey is FQMLIOWKWPSVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3OS/c1-14-19(12-27-28(14)18-7-5-17(22)6-8-18)20(29)26-9-10-30-13-15-3-2-4-16(11-15)21(23,24)25/h2-8,11-12H,9-10,13H2,1H3,(H,26,29).
What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]pyrazole-4-carboxamide?
1-(4-chlorophenyl)-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]pyrazole-4-carboxamide has a molecular weight of 453.92 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 2810621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).