3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid

C15H18N2O2 — CID 171362105

IUPAC3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid
SMILESCCCCn1cc(-c2cccc(C(=O)O)c2C)cn1
InChIInChI=1S/C15H18N2O2/c1-3-4-8-17-10-12(9-16-17)13-6-5-7-14(11(13)2)15(18)19/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyXGDMMTAOZDFEOC-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.36
Rot. Bonds5

About 3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid

3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid (PubChem CID 171362105) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid
PubChem CID171362105
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid
SMILESCCCCn1cc(-c2cccc(C(=O)O)c2C)cn1
InChIInChI=1S/C15H18N2O2/c1-3-4-8-17-10-12(9-16-17)13-6-5-7-14(11(13)2)15(18)19/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyXGDMMTAOZDFEOC-UHFFFAOYSA-N
XLogP3.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid
CID 107957133
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CID 66474868
5-(1-butylpyrazol-4-yl)naphthalen-1-amine
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2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid
CID 171362114
2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid
CID 114560299
4-(1-butylpyrazol-4-yl)naphthalen-1-ol
CID 171396893
5-oxo-2-pentylpyridazine-4-carboxylic acid
CID 67928483
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline
CID 171906285
5-(4-phenylpyrazol-1-yl)pentan-2-one
CID 55113154
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CID 171364566

Frequently Asked Questions

What is the IUPAC name of 3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid?
The IUPAC name of 3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid (CID 171362105) is 3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid is CCCCn1cc(-c2cccc(C(=O)O)c2C)cn1.
What is the InChIKey of 3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid?
The InChIKey is XGDMMTAOZDFEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-4-8-17-10-12(9-16-17)13-6-5-7-14(11(13)2)15(18)19/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,19).
What are the key properties of 3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid?
3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid has a molecular weight of 258.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid is sourced from PubChem (CID 171362105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).