[1-(2-methylpropyl)pyrazol-4-yl] benzoate

C14H16N2O2 — CID 167413942

IUPAC[1-(2-methylpropyl)pyrazol-4-yl] benzoate
SMILESCC(C)Cn1cc(OC(=O)c2ccccc2)cn1
InChIInChI=1S/C14H16N2O2/c1-11(2)9-16-10-13(8-15-16)18-14(17)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3
InChIKeyOONLLZGAVNPRNY-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.76
Rot. Bonds4

About [1-(2-methylpropyl)pyrazol-4-yl] benzoate

[1-(2-methylpropyl)pyrazol-4-yl] benzoate (PubChem CID 167413942) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is [1-(2-methylpropyl)pyrazol-4-yl] benzoate.

Molecular Properties

Compound Name[1-(2-methylpropyl)pyrazol-4-yl] benzoate
PubChem CID167413942
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name[1-(2-methylpropyl)pyrazol-4-yl] benzoate
SMILESCC(C)Cn1cc(OC(=O)c2ccccc2)cn1
InChIInChI=1S/C14H16N2O2/c1-11(2)9-16-10-13(8-15-16)18-14(17)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3
InChIKeyOONLLZGAVNPRNY-UHFFFAOYSA-N
XLogP2.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 62728545
phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate
CID 58592595
methyl 1-[1-(2-methylpropyl)pyrazole-4-carbonyl]-2,3-dihydroindole-2-carboxylate
CID 86786576
2-fluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 122192591
2-amino-N-[1-(2-methylpropyl)pyrazol-4-yl]-2-phenylacetamide
CID 119338210
[1-(4-sulfamoylphenyl)pyrazol-4-yl] benzoate
CID 67646421
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid
CID 166637756
1-(2-hydroxy-2-phenylpropyl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea
CID 111475794
(2-methylsulfanylpyrimidin-5-yl) benzoate
CID 144595634
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropyl)pyrazol-4-yl] benzoate?
The IUPAC name of [1-(2-methylpropyl)pyrazol-4-yl] benzoate (CID 167413942) is [1-(2-methylpropyl)pyrazol-4-yl] benzoate.
What is the SMILES notation for [1-(2-methylpropyl)pyrazol-4-yl] benzoate?
The canonical SMILES for [1-(2-methylpropyl)pyrazol-4-yl] benzoate is CC(C)Cn1cc(OC(=O)c2ccccc2)cn1.
What is the InChIKey of [1-(2-methylpropyl)pyrazol-4-yl] benzoate?
The InChIKey is OONLLZGAVNPRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-11(2)9-16-10-13(8-15-16)18-14(17)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3.
What are the key properties of [1-(2-methylpropyl)pyrazol-4-yl] benzoate?
[1-(2-methylpropyl)pyrazol-4-yl] benzoate has a molecular weight of 244.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropyl)pyrazol-4-yl] benzoate is sourced from PubChem (CID 167413942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).