3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid

C18H11ClF3N3O3 — CID 21105106

IUPAC3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C18H11ClF3N3O3/c19-11-4-6-13(7-5-11)25-15(18(20,21)22)14(9-23-25)16(26)24-12-3-1-2-10(8-12)17(27)28/h1-9H,(H,24,26)(H,27,28)
InChIKeyIISRLTSHKJQQSL-UHFFFAOYSA-N
MW409.75 g/mol
LogP4.49
Rot. Bonds4

About 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid

3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 21105106) has the molecular formula C18H11ClF3N3O3 and a molecular weight of 409.75 g/mol. Its IUPAC name is 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
PubChem CID21105106
Molecular FormulaC18H11ClF3N3O3
Molecular Weight409.75 g/mol
Exact Mass409.04
IUPAC Name3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C18H11ClF3N3O3/c19-11-4-6-13(7-5-11)25-15(18(20,21)22)14(9-23-25)16(26)24-12-3-1-2-10(8-12)17(27)28/h1-9H,(H,24,26)(H,27,28)
InChIKeyIISRLTSHKJQQSL-UHFFFAOYSA-N
XLogP4.49
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.75
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 829984
1-(4-Chlorophenyl)-3-phenyl-pyrazole-4-carboxylic acid
CID 43217704
2-[1-[[4-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071653
2-[1-[[4-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 68052948
4-({[3-(3-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 1287582
3-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 1287838
2-({4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]anilino}carbonyl)benzoic acid
CID 2809260
2-Chloro-5-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid
CID 9657585
3-[(2E)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
CID 9663711
3-[(2E)-2-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
CID 9671114
2-(3-(1-phenyl-1H-pyrazol-3-yl)propanamido)benzoicacid
CID 46890163
2-(3-(1-phenyl-1H-pyrazol-4-yl)propanamido)benzoicacid
CID 46890164

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid (CID 21105106) is 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1.
What is the InChIKey of 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is IISRLTSHKJQQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O3/c19-11-4-6-13(7-5-11)25-15(18(20,21)22)14(9-23-25)16(26)24-12-3-1-2-10(8-12)17(27)28/h1-9H,(H,24,26)(H,27,28).
What are the key properties of 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid?
3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 409.75 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 21105106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).