methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate

C25H17ClF3N3O3 — CID 68655779

IUPACmethyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H17ClF3N3O3/c1-35-24(34)17-5-4-6-18(13-17)30-23(33)16-11-9-15(10-12-16)21-14-22(25(27,28)29)31-32(21)20-8-3-2-7-19(20)26/h2-14H,1H3,(H,30,33)
InChIKeyWVHXPXKBIIEBLK-UHFFFAOYSA-N
MW499.88 g/mol
LogP6.25
Rot. Bonds5

About methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate

methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate (PubChem CID 68655779) has the molecular formula C25H17ClF3N3O3 and a molecular weight of 499.88 g/mol. Its IUPAC name is methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate
PubChem CID68655779
Molecular FormulaC25H17ClF3N3O3
Molecular Weight499.88 g/mol
Exact Mass499.09
IUPAC Namemethyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H17ClF3N3O3/c1-35-24(34)17-5-4-6-18(13-17)30-23(33)16-11-9-15(10-12-16)21-14-22(25(27,28)29)31-32(21)20-8-3-2-7-19(20)26/h2-14H,1H3,(H,30,33)
InChIKeyWVHXPXKBIIEBLK-UHFFFAOYSA-N
XLogP6.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.88
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 68655668
N-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide
CID 68656295
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-fluoro-3-methoxyphenyl)benzamide
CID 59632042
4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid
CID 59633334
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide
CID 59631838
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2,6-difluorophenyl)benzamide
CID 59633208
N-(5-acetamido-2-chlorophenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 59633084
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylphenyl)benzamide
CID 68655922
5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid
CID 59631884
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(methanesulfonamido)-4-methylphenyl]benzamide
CID 59632538
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]benzamide
CID 59632310

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate (CID 68655779) is methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1.
What is the InChIKey of methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate?
The InChIKey is WVHXPXKBIIEBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N3O3/c1-35-24(34)17-5-4-6-18(13-17)30-23(33)16-11-9-15(10-12-16)21-14-22(25(27,28)29)31-32(21)20-8-3-2-7-19(20)26/h2-14H,1H3,(H,30,33).
What are the key properties of methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate?
methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate has a molecular weight of 499.88 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 68655779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).