1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one

C14H16N2O — CID 114972525

IUPAC1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)c1ccnn1C)c1ccccc1
InChIInChI=1S/C14H16N2O/c1-3-12(11-7-5-4-6-8-11)14(17)13-9-10-15-16(13)2/h4-10,12H,3H2,1-2H3
InChIKeyBAVCTRRJGCMTGP-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.80
Rot. Bonds4

About 1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one

1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one (PubChem CID 114972525) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one
PubChem CID114972525
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)c1ccnn1C)c1ccccc1
InChIInChI=1S/C14H16N2O/c1-3-12(11-7-5-4-6-8-11)14(17)13-9-10-15-16(13)2/h4-10,12H,3H2,1-2H3
InChIKeyBAVCTRRJGCMTGP-UHFFFAOYSA-N
XLogP2.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 103453934
2,3-dimethyl-1-(2-methylpyrazol-3-yl)butan-1-one
CID 114972564
1-(1-methylpyrazol-3-yl)-2-phenylbutan-1-one
CID 103133838
N-(2-amino-1-phenylethyl)-2-methylpyrazole-3-carboxamide
CID 63755943
2-ethoxy-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 116707780
ethanol;2-(2-methylpyrazol-3-yl)prop-2-enoic acid
CID 158798966
1-(1-ethylimidazol-2-yl)-2-phenylbutan-1-one
CID 114972994
3-methyl-2-phenyl-1-(2-propylpyrazol-3-yl)pentan-1-one
CID 114972283
2-phenyl-1-pyrazin-2-ylbutan-1-one
CID 114973044
N-(2-benzylbutyl)-2-methylpyrazole-3-carboxamide
CID 131949973
(2R)-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
CID 914909
1-(2-methylpyrazol-3-yl)-2-methylsulfonylpropan-1-one
CID 114972552

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one (CID 114972525) is 1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one is CCC(C(=O)c1ccnn1C)c1ccccc1.
What is the InChIKey of 1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one?
The InChIKey is BAVCTRRJGCMTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-12(11-7-5-4-6-8-11)14(17)13-9-10-15-16(13)2/h4-10,12H,3H2,1-2H3.
What are the key properties of 1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one?
1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one has a molecular weight of 228.30 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrazol-3-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 114972525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).