2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one

C14H16N2O — CID 121354891

IUPAC2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one
SMILESCC(C)(C)C(=O)c1cccc(-c2cn[nH]c2)c1
InChIInChI=1S/C14H16N2O/c1-14(2,3)13(17)11-6-4-5-10(7-11)12-8-15-16-9-12/h4-9H,1-3H3,(H,15,16)
InChIKeyNDZOXJWZPGYBKZ-UHFFFAOYSA-N
MW228.30 g/mol
LogP3.31
Rot. Bonds2

About 2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one

2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one (PubChem CID 121354891) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one
PubChem CID121354891
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one
SMILESCC(C)(C)C(=O)c1cccc(-c2cn[nH]c2)c1
InChIInChI=1S/C14H16N2O/c1-14(2,3)13(17)11-6-4-5-10(7-11)12-8-15-16-9-12/h4-9H,1-3H3,(H,15,16)
InChIKeyNDZOXJWZPGYBKZ-UHFFFAOYSA-N
XLogP3.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(1H-pyrazol-4-yl)phenyl]ethanone
CID 121358272
1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one
CID 58252487
3-(1H-pyrazol-4-yl)-N-(1H-pyrrol-2-ylmethyl)benzamide
CID 110486697
N-prop-2-enyl-3-(1H-pyrazol-4-yl)benzamide
CID 110486658
(3-methylpiperidin-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 110486725
(4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 74238732
N-methyl-3-(1H-pyrazol-4-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 74233483
N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-3-(1H-pyrazol-4-yl)benzamide
CID 50964846
3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid
CID 66597404
N-[[3-(1H-pyrazol-4-yl)phenyl]methyl]propanamide
CID 66854523
N-(oxolan-2-ylmethyl)-3-(1H-pyrazol-4-yl)benzamide
CID 110486700
2,2-dimethyl-1-[3-(5-methylfuran-2-yl)phenyl]propan-1-one
CID 121354882

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one (CID 121354891) is 2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one is CC(C)(C)C(=O)c1cccc(-c2cn[nH]c2)c1.
What is the InChIKey of 2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one?
The InChIKey is NDZOXJWZPGYBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14(2,3)13(17)11-6-4-5-10(7-11)12-8-15-16-9-12/h4-9H,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one?
2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one has a molecular weight of 228.30 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one is sourced from PubChem (CID 121354891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).