5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide

C25H21ClF3N3O2S — CID 19852747

IUPAC5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
SMILESCSCC1(c2ccccc2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClF3N3O2S/c1-35-16-24(18-5-3-2-4-6-18)15-32(31-22(24)17-7-9-19(26)10-8-17)23(33)30-20-11-13-21(14-12-20)34-25(27,28)29/h2-14H,15-16H2,1H3,(H,30,33)
InChIKeySVXLRFNPZUQWFA-UHFFFAOYSA-N
MW519.98 g/mol
LogP6.79
Rot. Bonds6

About 5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide

5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide (PubChem CID 19852747) has the molecular formula C25H21ClF3N3O2S and a molecular weight of 519.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
PubChem CID19852747
Molecular FormulaC25H21ClF3N3O2S
Molecular Weight519.98 g/mol
Exact Mass519.10
IUPAC Name5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
SMILESCSCC1(c2ccccc2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClF3N3O2S/c1-35-16-24(18-5-3-2-4-6-18)15-32(31-22(24)17-7-9-19(26)10-8-17)23(33)30-20-11-13-21(14-12-20)34-25(27,28)29/h2-14H,15-16H2,1H3,(H,30,33)
InChIKeySVXLRFNPZUQWFA-UHFFFAOYSA-N
XLogP6.79
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.98
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 19852872
5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 19852198
ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate
CID 19852238
4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 88626951
5-(4-chlorophenyl)-4-methyl-N-(4-nitrophenyl)-4-phenyl-3H-pyrazole-2-carboxamide
CID 19852526
methyl 2-[(4-chlorophenyl)carbamoyl]-4-methyl-5-phenyl-3H-pyrazole-4-carboxylate
CID 19852461
4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide
CID 19852791
5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylic acid
CID 18980917
S-methyl 2-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]oxy]ethanethioate
CID 19852547
4-benzyl-N-(4-bromophenyl)-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide
CID 19852790
ethyl N-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 19852365
4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide
CID 19852074

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide (CID 19852747) is 5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide is CSCC1(c2ccccc2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?
The InChIKey is SVXLRFNPZUQWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O2S/c1-35-16-24(18-5-3-2-4-6-18)15-32(31-22(24)17-7-9-19(26)10-8-17)23(33)30-20-11-13-21(14-12-20)34-25(27,28)29/h2-14H,15-16H2,1H3,(H,30,33).
What are the key properties of 5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?
5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide has a molecular weight of 519.98 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).