4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide

C23H16ClF3N4O — CID 59633136

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide
SMILESCN(C(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)c1ccncc1
InChIInChI=1S/C23H16ClF3N4O/c1-30(17-10-12-28-13-11-17)22(32)16-8-6-15(7-9-16)20-14-21(23(25,26)27)29-31(20)19-5-3-2-4-18(19)24/h2-14H,1H3
InChIKeyOPWVEIVDBIKLNS-UHFFFAOYSA-N
MW456.86 g/mol
LogP5.88
Rot. Bonds4

About 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide (PubChem CID 59633136) has the molecular formula C23H16ClF3N4O and a molecular weight of 456.86 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide
PubChem CID59633136
Molecular FormulaC23H16ClF3N4O
Molecular Weight456.86 g/mol
Exact Mass456.10
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide
SMILESCN(C(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)c1ccncc1
InChIInChI=1S/C23H16ClF3N4O/c1-30(17-10-12-28-13-11-17)22(32)16-8-6-15(7-9-16)20-14-21(23(25,26)27)29-31(20)19-5-3-2-4-18(19)24/h2-14H,1H3
InChIKeyOPWVEIVDBIKLNS-UHFFFAOYSA-N
XLogP5.88
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.86
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-cyclopropyl-N-(1-methylpiperidin-4-yl)benzamide
CID 59632981
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 59632859
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
CID 59632987
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 68656629
N-(5-acetamido-2-chlorophenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 59633084
3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
CID 59632671
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 59632992
4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid
CID 59633334
N-(3-acetylphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 68655668
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylphenyl)benzamide
CID 68655922
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methoxyphenyl)benzamide
CID 59633353
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-imidazol-1-ylphenyl)benzamide
CID 59631754

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide (CID 59633136) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide is CN(C(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)c1ccncc1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide?
The InChIKey is OPWVEIVDBIKLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O/c1-30(17-10-12-28-13-11-17)22(32)16-8-6-15(7-9-16)20-14-21(23(25,26)27)29-31(20)19-5-3-2-4-18(19)24/h2-14H,1H3.
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide has a molecular weight of 456.86 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 59633136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).