3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid

C15H18N2O4 — CID 16770342

IUPAC3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid
SMILESCCOC(OCC)c1cnn(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C15H18N2O4/c1-3-20-15(21-4-2)12-9-16-17(10-12)13-7-5-6-11(8-13)14(18)19/h5-10,15H,3-4H2,1-2H3,(H,18,19)
InChIKeyULUBJCDFFWDMBW-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.64
Rot. Bonds7

About 3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid

3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid (PubChem CID 16770342) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid
PubChem CID16770342
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid
SMILESCCOC(OCC)c1cnn(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C15H18N2O4/c1-3-20-15(21-4-2)12-9-16-17(10-12)13-7-5-6-11(8-13)14(18)19/h5-10,15H,3-4H2,1-2H3,(H,18,19)
InChIKeyULUBJCDFFWDMBW-UHFFFAOYSA-N
XLogP2.64
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-propan-2-ylpyrazol-1-yl)benzoic acid
CID 84793615
3-(4-fluoropyrazol-1-yl)benzoic acid
CID 135296191
3-(4-chloropyrazol-1-yl)benzoic acid
CID 63942478
3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 11558186
1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 18613364
3-[1-(3-hydroxyphenyl)pyrazol-4-yl]benzoic acid
CID 67506851
1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone
CID 79168154
3-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 118404836
3-[4-(2-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 118404797
ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate
CID 79367477
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
ethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate
CID 60861163

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid (CID 16770342) is 3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid is CCOC(OCC)c1cnn(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is ULUBJCDFFWDMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-20-15(21-4-2)12-9-16-17(10-12)13-7-5-6-11(8-13)14(18)19/h5-10,15H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid?
3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethoxymethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 16770342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).