1-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid

C18H13F3N2O3 — CID 58345435

IUPAC1-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILESCOc1cccc(-n2nc(C(=O)O)cc2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H13F3N2O3/c1-26-14-7-3-6-13(9-14)23-16(10-15(22-23)17(24)25)11-4-2-5-12(8-11)18(19,20)21/h2-10H,1H3,(H,24,25)
InChIKeyIZXHZAJENNTWIC-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.26
Rot. Bonds4

About 1-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid

1-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (PubChem CID 58345435) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
PubChem CID58345435
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name1-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILESCOc1cccc(-n2nc(C(=O)O)cc2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H13F3N2O3/c1-26-14-7-3-6-13(9-14)23-16(10-15(22-23)17(24)25)11-4-2-5-12(8-11)18(19,20)21/h2-10H,1H3,(H,24,25)
InChIKeyIZXHZAJENNTWIC-UHFFFAOYSA-N
XLogP4.26
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid (CID 58345435) is 1-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is COc1cccc(-n2nc(C(=O)O)cc2-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is IZXHZAJENNTWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-26-14-7-3-6-13(9-14)23-16(10-15(22-23)17(24)25)11-4-2-5-12(8-11)18(19,20)21/h2-10H,1H3,(H,24,25).
What are the key properties of 1-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid?
1-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 362.31 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 58345435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).