5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile

C11H19N5O2S — CID 102796672

IUPAC5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
SMILESCCCCNc1nn(CCS(C)(=O)=O)c(N)c1C#N
InChIInChI=1S/C11H19N5O2S/c1-3-4-5-14-11-9(8-12)10(13)16(15-11)6-7-19(2,17)18/h3-7,13H2,1-2H3,(H,14,15)
InChIKeyIMMYEBBCPQLAQI-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.59
Rot. Bonds7

About 5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile

5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile (PubChem CID 102796672) has the molecular formula C11H19N5O2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
PubChem CID102796672
Molecular FormulaC11H19N5O2S
Molecular Weight285.37 g/mol
Exact Mass285.13
IUPAC Name5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
SMILESCCCCNc1nn(CCS(C)(=O)=O)c(N)c1C#N
InChIInChI=1S/C11H19N5O2S/c1-3-4-5-14-11-9(8-12)10(13)16(15-11)6-7-19(2,17)18/h3-7,13H2,1-2H3,(H,14,15)
InChIKeyIMMYEBBCPQLAQI-UHFFFAOYSA-N
XLogP0.59
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile 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

5-amino-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
CID 102796662
5-amino-1-propyl-3-(propylamino)pyrazole-4-carbonitrile
CID 102796033
5-amino-1-(2-hydroxyethyl)-3-(propylamino)pyrazole-4-carbonitrile
CID 102795333
5-amino-3-[ethyl(methyl)amino]-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
CID 102796667
7-amino-5-(butylamino)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 170452748
3-[5-amino-4-methylsulfonyl-3-(propylamino)pyrazol-1-yl]propanenitrile
CID 102825730
5-amino-1-pentan-3-yl-3-(propylamino)pyrazole-4-carbonitrile
CID 102796194
5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile
CID 102796555
5-amino-1-ethyl-3-(methylamino)pyrazole-4-carbonitrile
CID 102795991
5-amino-3-(3-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
CID 102796652
5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile
CID 102795776
5-amino-1-(2-cyanoethyl)-3-(methylamino)pyrazole-4-carbonitrile
CID 102795727

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile (CID 102796672) is 5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile is CCCCNc1nn(CCS(C)(=O)=O)c(N)c1C#N.
What is the InChIKey of 5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile?
The InChIKey is IMMYEBBCPQLAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S/c1-3-4-5-14-11-9(8-12)10(13)16(15-11)6-7-19(2,17)18/h3-7,13H2,1-2H3,(H,14,15).
What are the key properties of 5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile?
5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile has a molecular weight of 285.37 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 102796672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).