3-ethoxy-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-5-carboxylic acid

C19H17FN2O3 — CID 71451739

IUPAC3-ethoxy-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-5-carboxylic acid
SMILESCCOc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C19H17FN2O3/c1-2-25-18-16(17(19(23)24)21-22-18)11-12-4-3-5-14(10-12)13-6-8-15(20)9-7-13/h3-10H,2,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyPKOFXIKLSFCZSU-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.90
Rot. Bonds6

About 3-ethoxy-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-5-carboxylic acid

3-ethoxy-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 71451739) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is 3-ethoxy-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID71451739
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name3-ethoxy-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-5-carboxylic acid
SMILESCCOc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C19H17FN2O3/c1-2-25-18-16(17(19(23)24)21-22-18)11-12-4-3-5-14(10-12)13-6-8-15(20)9-7-13/h3-10H,2,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyPKOFXIKLSFCZSU-UHFFFAOYSA-N
XLogP3.90
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-ethoxy-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-5-carboxylic acid (CID 71451739) is 3-ethoxy-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-ethoxy-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-ethoxy-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-5-carboxylic acid is CCOc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of 3-ethoxy-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is PKOFXIKLSFCZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-2-25-18-16(17(19(23)24)21-22-18)11-12-4-3-5-14(10-12)13-6-8-15(20)9-7-13/h3-10H,2,11H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-ethoxy-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-5-carboxylic acid?
3-ethoxy-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 340.35 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 71451739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).