3-cyano-2-[5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid

C19H14FN3O3 — CID 135132616

IUPAC3-cyano-2-[5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid
SMILESCOCn1nc(-c2c(C#N)cccc2C(=O)O)cc1-c1ccc(F)cc1
InChIInChI=1S/C19H14FN3O3/c1-26-11-23-17(12-5-7-14(20)8-6-12)9-16(22-23)18-13(10-21)3-2-4-15(18)19(24)25/h2-9H,11H2,1H3,(H,24,25)
InChIKeyOFWQSJJLWDCEDS-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.53
Rot. Bonds5

About 3-cyano-2-[5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid

3-cyano-2-[5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid (PubChem CID 135132616) has the molecular formula C19H14FN3O3 and a molecular weight of 351.34 g/mol. Its IUPAC name is 3-cyano-2-[5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-cyano-2-[5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid
PubChem CID135132616
Molecular FormulaC19H14FN3O3
Molecular Weight351.34 g/mol
Exact Mass351.10
IUPAC Name3-cyano-2-[5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid
SMILESCOCn1nc(-c2c(C#N)cccc2C(=O)O)cc1-c1ccc(F)cc1
InChIInChI=1S/C19H14FN3O3/c1-26-11-23-17(12-5-7-14(20)8-6-12)9-16(22-23)18-13(10-21)3-2-4-15(18)19(24)25/h2-9H,11H2,1H3,(H,24,25)
InChIKeyOFWQSJJLWDCEDS-UHFFFAOYSA-N
XLogP3.53
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
4-({1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrazol-4-yl}methyl)benzoic acid
CID 57926646
4-[1-[(2-Cyanophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
CID 73295205
5-(4-Fluorophenyl)-1-methyl-1H-pyrazole-3-carboxylic acid
CID 6484191
1-Benzyl-3-p-tolyl-1H-pyrazole-5-carboxylic acid
CID 15991006
1-Benzyl-3-phenyl-1H-pyrazole-5-carboxylic acid
CID 15991004
1-Methyl-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 7537619
5-benzyl-1-methyl-1H-pyrazole-3-carboxylic acid
CID 137943129
1-Methyl-5-(p-tolyl)-1H-pyrazole-3-carboxylic acid
CID 14354451
4-[5-(4-Tert-butylphenyl)-1-methylpyrazol-3-yl]benzoic acid
CID 44451860
2-[(E)-2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethenyl]benzoic acid
CID 46887124
2-[2-(4-Cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid
CID 46887470

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-[5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 3-cyano-2-[5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid (CID 135132616) is 3-cyano-2-[5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-cyano-2-[5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-cyano-2-[5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid is COCn1nc(-c2c(C#N)cccc2C(=O)O)cc1-c1ccc(F)cc1.
What is the InChIKey of 3-cyano-2-[5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid?
The InChIKey is OFWQSJJLWDCEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3/c1-26-11-23-17(12-5-7-14(20)8-6-12)9-16(22-23)18-13(10-21)3-2-4-15(18)19(24)25/h2-9H,11H2,1H3,(H,24,25).
What are the key properties of 3-cyano-2-[5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid?
3-cyano-2-[5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid has a molecular weight of 351.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-[5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 135132616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).