3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile

C11H15N3O — CID 103572527

IUPAC3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile
SMILESCCCn1cc(C(=O)C(C)CC#N)cn1
InChIInChI=1S/C11H15N3O/c1-3-6-14-8-10(7-13-14)11(15)9(2)4-5-12/h7-9H,3-4,6H2,1-2H3
InChIKeyHPYVPGHDQUWKLQ-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.03
Rot. Bonds5

About 3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile

3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile (PubChem CID 103572527) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile.

Molecular Properties

Compound Name3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile
PubChem CID103572527
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile
SMILESCCCn1cc(C(=O)C(C)CC#N)cn1
InChIInChI=1S/C11H15N3O/c1-3-6-14-8-10(7-13-14)11(15)9(2)4-5-12/h7-9H,3-4,6H2,1-2H3
InChIKeyHPYVPGHDQUWKLQ-UHFFFAOYSA-N
XLogP2.03
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile 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

3-methyl-4-oxo-4-(2-propylpyrazol-3-yl)butanenitrile
CID 114556724
1-(1-ethylpyrazol-4-yl)-2-methylpentan-1-one
CID 114964401
3-amino-1-(1-ethylpyrazol-4-yl)-2-methylpropan-1-one
CID 116564365
2-propan-2-yloxy-1-(1-propylpyrazol-4-yl)ethanone
CID 105082191
2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one
CID 103446366
3-(4-acetylpyrazol-1-yl)propanenitrile
CID 122240670
4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one
CID 79953421
N-(1-cyanopropan-2-yl)-N,1-dimethylpyrazole-4-carboxamide
CID 63225000
1-(1-propylpyrazol-4-yl)hexan-1-one
CID 114963851
4-oxo-4-(1-propylpyrazol-4-yl)butanoic acid
CID 103572838
2-cyclohexyl-2-methoxy-1-(1-propylpyrazol-4-yl)ethanone
CID 116750961
4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile
CID 112670301

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile?
The IUPAC name of 3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile (CID 103572527) is 3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile.
What is the SMILES notation for 3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile?
The canonical SMILES for 3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile is CCCn1cc(C(=O)C(C)CC#N)cn1.
What is the InChIKey of 3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile?
The InChIKey is HPYVPGHDQUWKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-3-6-14-8-10(7-13-14)11(15)9(2)4-5-12/h7-9H,3-4,6H2,1-2H3.
What are the key properties of 3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile?
3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile has a molecular weight of 205.26 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-(1-propylpyrazol-4-yl)butanenitrile is sourced from PubChem (CID 103572527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).