1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H14ClF3N4OS — CID 52681875

IUPAC1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCc1nc(-c2ccccc2)cs1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C21H14ClF3N4OS/c22-14-6-8-15(9-7-14)29-19(21(23,24)25)16(10-27-29)20(30)26-11-18-28-17(12-31-18)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,26,30)
InChIKeyPQVSJJCCSLFWHF-UHFFFAOYSA-N
MW462.88 g/mol
LogP5.60
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 52681875) has the molecular formula C21H14ClF3N4OS and a molecular weight of 462.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID52681875
Molecular FormulaC21H14ClF3N4OS
Molecular Weight462.88 g/mol
Exact Mass462.05
IUPAC Name1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NCc1nc(-c2ccccc2)cs1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C21H14ClF3N4OS/c22-14-6-8-15(9-7-14)29-19(21(23,24)25)16(10-27-29)20(30)26-11-18-28-17(12-31-18)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,26,30)
InChIKeyPQVSJJCCSLFWHF-UHFFFAOYSA-N
XLogP5.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 3820790
1-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18226723
1-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 50904512
1-(4-chlorophenyl)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46827946
1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46475869
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46666819
1-(4-chlorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90928285
2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid
CID 10118010
1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 87043507
3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250293
N-benzyl-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31687955

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 52681875) is 1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCc1nc(-c2ccccc2)cs1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PQVSJJCCSLFWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4OS/c22-14-6-8-15(9-7-14)29-19(21(23,24)25)16(10-27-29)20(30)26-11-18-28-17(12-31-18)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,26,30).
What are the key properties of 1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 462.88 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 52681875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).