3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C18H12ClF3N2O3 — CID 142429099

IUPAC3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCOc1ccccc1-c1c(Cl)c(C(F)(F)F)nn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C18H12ClF3N2O3/c1-27-13-8-3-2-7-12(13)15-14(19)16(18(20,21)22)23-24(15)11-6-4-5-10(9-11)17(25)26/h2-9H,1H3,(H,25,26)
InChIKeyKGNOJEHUPPCZBM-UHFFFAOYSA-N
MW396.75 g/mol
LogP4.92
Rot. Bonds4

About 3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 142429099) has the molecular formula C18H12ClF3N2O3 and a molecular weight of 396.75 g/mol. Its IUPAC name is 3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID142429099
Molecular FormulaC18H12ClF3N2O3
Molecular Weight396.75 g/mol
Exact Mass396.05
IUPAC Name3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCOc1ccccc1-c1c(Cl)c(C(F)(F)F)nn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C18H12ClF3N2O3/c1-27-13-8-3-2-7-12(13)15-14(19)16(18(20,21)22)23-24(15)11-6-4-5-10(9-11)17(25)26/h2-9H,1H3,(H,25,26)
InChIKeyKGNOJEHUPPCZBM-UHFFFAOYSA-N
XLogP4.92
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.75
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 142429099) is 3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is COc1ccccc1-c1c(Cl)c(C(F)(F)F)nn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is KGNOJEHUPPCZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3/c1-27-13-8-3-2-7-12(13)15-14(19)16(18(20,21)22)23-24(15)11-6-4-5-10(9-11)17(25)26/h2-9H,1H3,(H,25,26).
What are the key properties of 3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 396.75 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 142429099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).