3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid

C14H16N2O3 — CID 3160167

IUPAC3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCCCCOc1ccccc1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C14H16N2O3/c1-2-3-8-19-13-7-5-4-6-10(13)11-9-12(14(17)18)16-15-11/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyQIQCBXKHCDZQHH-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.95
Rot. Bonds6

About 3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid

3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 3160167) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID3160167
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCCCCOc1ccccc1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C14H16N2O3/c1-2-3-8-19-13-7-5-4-6-10(13)11-9-12(14(17)18)16-15-11/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyQIQCBXKHCDZQHH-UHFFFAOYSA-N
XLogP2.95
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Acoramidis
CID 71464713
ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 589142
3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 649042
3-(3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 1399024
3-(2-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 760982
5-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2H-pyrazole-3-carboxylic acid
CID 847161
methyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 1243311
3-(3-(3,5-Dimethyl-1H-pyrazol-4-yl)-propoxy)-4-fluoro-benzoic acid methyl ester
CID 90235879
1,4-Dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid
CID 776480
3-(4-Methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 1085887
1H-Pyrazole-3-carboxylic acid, 5-phenyl-, ethyl ester
CID 138628
3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135645043

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid (CID 3160167) is 3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid is CCCCOc1ccccc1-c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is QIQCBXKHCDZQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-3-8-19-13-7-5-4-6-10(13)11-9-12(14(17)18)16-15-11/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid?
3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 3160167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).