2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile

C18H29N5O — CID 71866879

IUPAC2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCc1n[nH]c(C)c1CC(C)C(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C18H29N5O/c1-12(2)17(11-19)22-6-8-23(9-7-22)18(24)13(3)10-16-14(4)20-21-15(16)5/h12-13,17H,6-10H2,1-5H3,(H,20,21)
InChIKeyGVFUGPLKAPLUKQ-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.90
Rot. Bonds5

About 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile

2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 71866879) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID71866879
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCc1n[nH]c(C)c1CC(C)C(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C18H29N5O/c1-12(2)17(11-19)22-6-8-23(9-7-22)18(24)13(3)10-16-14(4)20-21-15(16)5/h12-13,17H,6-10H2,1-5H3,(H,20,21)
InChIKeyGVFUGPLKAPLUKQ-UHFFFAOYSA-N
XLogP1.90
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile 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-(2-amino-2-oxoethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
CID 46988868
N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
CID 56714649
N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 56714725
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 110108975
(1R*,5R*)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133115596
(1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 155541680
6-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-2-one
CID 112488695
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56896062
7-(2,2-dimethylpropyl)-2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decane
CID 56912204
2-[3-(4,5-Dimethyl-1H-pyrazol-3-YL)propanoyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
CID 72926411
1-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-piperidinyl}methyl)-2-pyrrolidinone
CID 70767195
(1S*,5R*)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70779041

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile (CID 71866879) is 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile is Cc1n[nH]c(C)c1CC(C)C(=O)N1CCN(C(C#N)C(C)C)CC1.
What is the InChIKey of 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is GVFUGPLKAPLUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-12(2)17(11-19)22-6-8-23(9-7-22)18(24)13(3)10-16-14(4)20-21-15(16)5/h12-13,17H,6-10H2,1-5H3,(H,20,21).
What are the key properties of 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile?
2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 331.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 71866879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).