1-(1-phenylpyrazol-4-yl)butan-1-one

C13H14N2O — CID 43161927

IUPAC1-(1-phenylpyrazol-4-yl)butan-1-one
SMILESCCCC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H14N2O/c1-2-6-13(16)11-9-14-15(10-11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3
InChIKeyDZCPWLHERLHOPT-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.86
Rot. Bonds4

About 1-(1-phenylpyrazol-4-yl)butan-1-one

1-(1-phenylpyrazol-4-yl)butan-1-one (PubChem CID 43161927) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-(1-phenylpyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(1-phenylpyrazol-4-yl)butan-1-one
PubChem CID43161927
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name1-(1-phenylpyrazol-4-yl)butan-1-one
SMILESCCCC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H14N2O/c1-2-6-13(16)11-9-14-15(10-11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3
InChIKeyDZCPWLHERLHOPT-UHFFFAOYSA-N
XLogP2.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-phenylpyrazol-4-yl)heptan-1-one
CID 114752131
4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 43322472
3-cyclopropyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 105107919
2-[ethyl-(1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 61022217
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone
CID 105103146
N-(2-aminopentyl)-1-phenylpyrazole-4-carboxamide
CID 115737771
N,N-dimethyl-1-phenylpyrazole-4-carboxamide
CID 22103774
2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 14590777
1-(1-phenylpyrazol-4-yl)-2-pyridin-3-ylethanone
CID 105127838
2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one
CID 43161930
2-(1-phenylpyrazol-4-yl)but-2-enoic acid
CID 54092453

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylpyrazol-4-yl)butan-1-one?
The IUPAC name of 1-(1-phenylpyrazol-4-yl)butan-1-one (CID 43161927) is 1-(1-phenylpyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-(1-phenylpyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-(1-phenylpyrazol-4-yl)butan-1-one is CCCC(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-(1-phenylpyrazol-4-yl)butan-1-one?
The InChIKey is DZCPWLHERLHOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-2-6-13(16)11-9-14-15(10-11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3.
What are the key properties of 1-(1-phenylpyrazol-4-yl)butan-1-one?
1-(1-phenylpyrazol-4-yl)butan-1-one has a molecular weight of 214.27 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylpyrazol-4-yl)butan-1-one is sourced from PubChem (CID 43161927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).