2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile

C19H23N5O3S — CID 24681815

IUPAC2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1
InChIInChI=1S/C19H23N5O3S/c1-15-13-16(2)24(21-15)8-7-19(25)22-9-11-23(12-10-22)28(26,27)18-6-4-3-5-17(18)14-20/h3-6,13H,7-12H2,1-2H3
InChIKeyUMCHJRVGWRABGX-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.29
Rot. Bonds5

About 2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 24681815) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID24681815
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1
InChIInChI=1S/C19H23N5O3S/c1-15-13-16(2)24(21-15)8-7-19(25)22-9-11-23(12-10-22)28(26,27)18-6-4-3-5-17(18)14-20/h3-6,13H,7-12H2,1-2H3
InChIKeyUMCHJRVGWRABGX-UHFFFAOYSA-N
XLogP1.29
TPSA99.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile 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

ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2981929
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17488169
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 55975005
3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55503664
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 30796822
2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 52690471
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide
CID 24679878
2-[4-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27807108

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 24681815) is 2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile is Cc1cc(C)n(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1.
What is the InChIKey of 2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is UMCHJRVGWRABGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-15-13-16(2)24(21-15)8-7-19(25)22-9-11-23(12-10-22)28(26,27)18-6-4-3-5-17(18)14-20/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 401.49 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24681815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).