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

C22H13ClF6N4OS — CID 3820790

IUPAC1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cnn(-c2nc(-c3ccc(Cl)cc3)cs2)c1C(F)(F)F
InChIInChI=1S/C22H13ClF6N4OS/c23-15-6-4-13(5-7-15)17-11-35-20(32-17)33-18(22(27,28)29)16(10-31-33)19(34)30-9-12-2-1-3-14(8-12)21(24,25)26/h1-8,10-11H,9H2,(H,30,34)
InChIKeyWVWISMONZLUAQB-UHFFFAOYSA-N
MW530.88 g/mol
LogP6.62
Rot. Bonds5

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

1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 3820790) has the molecular formula C22H13ClF6N4OS and a molecular weight of 530.88 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID3820790
Molecular FormulaC22H13ClF6N4OS
Molecular Weight530.88 g/mol
Exact Mass530.04
IUPAC Name1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cnn(-c2nc(-c3ccc(Cl)cc3)cs2)c1C(F)(F)F
InChIInChI=1S/C22H13ClF6N4OS/c23-15-6-4-13(5-7-15)17-11-35-20(32-17)33-18(22(27,28)29)16(10-31-33)19(34)30-9-12-2-1-3-14(8-12)21(24,25)26/h1-8,10-11H,9H2,(H,30,34)
InChIKeyWVWISMONZLUAQB-UHFFFAOYSA-N
XLogP6.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.88
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18226723
N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 52681875
N-(4-iminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide
CID 10050609
1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine
CID 159026578
1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 1482612
4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
CID 142939702
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 17039022
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46666819
2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid
CID 10118010
N'-(4-chlorobenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 24663557
1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86946548

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 3820790) is 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1cnn(-c2nc(-c3ccc(Cl)cc3)cs2)c1C(F)(F)F.
What is the InChIKey of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is WVWISMONZLUAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF6N4OS/c23-15-6-4-13(5-7-15)17-11-35-20(32-17)33-18(22(27,28)29)16(10-31-33)19(34)30-9-12-2-1-3-14(8-12)21(24,25)26/h1-8,10-11H,9H2,(H,30,34).
What are the key properties of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 530.88 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 3820790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).