5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-4-carbonitrile

C16H17ClN4OS — CID 139072913

IUPAC5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-4-carbonitrile
SMILESCSc1nn(C(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)c(N)c1C#N
InChIInChI=1S/C16H17ClN4OS/c1-9(2)13(10-4-6-11(17)7-5-10)16(22)21-14(19)12(8-18)15(20-21)23-3/h4-7,9,13H,19H2,1-3H3/t13-/m1/s1
InChIKeyQVYGRYWVAHQDQV-CYBMUJFWSA-N
MW348.86 g/mol
LogP3.79
Rot. Bonds4

About 5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-4-carbonitrile

5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-4-carbonitrile (PubChem CID 139072913) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is 5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-4-carbonitrile
PubChem CID139072913
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC Name5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-4-carbonitrile
SMILESCSc1nn(C(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)c(N)c1C#N
InChIInChI=1S/C16H17ClN4OS/c1-9(2)13(10-4-6-11(17)7-5-10)16(22)21-14(19)12(8-18)15(20-21)23-3/h4-7,9,13H,19H2,1-3H3/t13-/m1/s1
InChIKeyQVYGRYWVAHQDQV-CYBMUJFWSA-N
XLogP3.79
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-4-carbonitrile (CID 139072913) is 5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-4-carbonitrile is CSc1nn(C(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-4-carbonitrile?
The InChIKey is QVYGRYWVAHQDQV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c1-9(2)13(10-4-6-11(17)7-5-10)16(22)21-14(19)12(8-18)15(20-21)23-3/h4-7,9,13H,19H2,1-3H3/t13-/m1/s1.
What are the key properties of 5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-4-carbonitrile?
5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-4-carbonitrile has a molecular weight of 348.86 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]-3-methylsulfanylpyrazole-4-carbonitrile is sourced from PubChem (CID 139072913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).