4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C18H12ClF3N4O3 — CID 90739543

IUPAC4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)nn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H12ClF3N4O3/c19-11-3-5-12(6-4-11)23-17(29)24-15-9-14(18(20,21)22)25-26(15)13-7-1-10(2-8-13)16(27)28/h1-9H,(H,27,28)(H2,23,24,29)
InChIKeyOVUALBBXZDNDEX-UHFFFAOYSA-N
MW424.77 g/mol
LogP4.89
Rot. Bonds4

About 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 90739543) has the molecular formula C18H12ClF3N4O3 and a molecular weight of 424.77 g/mol. Its IUPAC name is 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID90739543
Molecular FormulaC18H12ClF3N4O3
Molecular Weight424.77 g/mol
Exact Mass424.06
IUPAC Name4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)nn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H12ClF3N4O3/c19-11-3-5-12(6-4-11)23-17(29)24-15-9-14(18(20,21)22)25-26(15)13-7-1-10(2-8-13)16(27)28/h1-9H,(H,27,28)(H2,23,24,29)
InChIKeyOVUALBBXZDNDEX-UHFFFAOYSA-N
XLogP4.89
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.77
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-((1-(3-Chlorophenyl)-3-methyl-1H-pyrazol-5-yl)amino)benzoic acid
CID 2727740
4-(5-amino-3-methyl-4-phenyl-1H-pyrazol-1-yl)benzoic acid
CID 2962288
4-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381081
4-(5-Amino-3-methyl-pyrazol-1-YL)-benzoic acid hydrochloride
CID 16192567
4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 780318
4-[3,5-Diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid
CID 162739679
1-(4-Chlorophenyl)-3-cyclopropyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 170916799
4-(5-amino-3-phenyl-1H-pyrazol-1-yl)benzoic acid
CID 1961459
2-[[3-(3-Chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
CID 101342304
4-Chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
CID 101342305
1-[5-Tert-butyl-2-[3-[difluoro(hydroxy)methyl]phenyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea
CID 18449849
1-[5-Tert-butyl-2-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-3-yl]-3-(4-chlorophenyl)urea
CID 18449856

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 90739543) is 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is O=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)nn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is OVUALBBXZDNDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O3/c19-11-3-5-12(6-4-11)23-17(29)24-15-9-14(18(20,21)22)25-26(15)13-7-1-10(2-8-13)16(27)28/h1-9H,(H,27,28)(H2,23,24,29).
What are the key properties of 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 424.77 g/mol, XLogP of 4.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 90739543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).