2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate

C17H21ClN4O3S — CID 67500537

IUPAC2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate
SMILESCSCC(C)C(=O)N(CCOC(C)=O)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H21ClN4O3S/c1-12(11-26-3)17(24)21(7-8-25-13(2)23)15-10-22(20-16(15)18)14-5-4-6-19-9-14/h4-6,9-10,12H,7-8,11H2,1-3H3
InChIKeySKQNKMJPTUSXFV-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.82
Rot. Bonds8

About 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate

2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate (PubChem CID 67500537) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate.

Molecular Properties

Compound Name2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate
PubChem CID67500537
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Name2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate
SMILESCSCC(C)C(=O)N(CCOC(C)=O)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H21ClN4O3S/c1-12(11-26-3)17(24)21(7-8-25-13(2)23)15-10-22(20-16(15)18)14-5-4-6-19-9-14/h4-6,9-10,12H,7-8,11H2,1-3H3
InChIKeySKQNKMJPTUSXFV-UHFFFAOYSA-N
XLogP2.82
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate 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

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methyl-N-(2-methyl-3-methylsulfanylpropanoyl)-3-methylsulfanylpropanamide
CID 90359861
2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate
CID 86700580
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanyl-N-propylpropanamide
CID 129156294
1-methylsulfanylethyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-prop-2-ynylcarbamate
CID 129302974
S-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-2-methyl-1-oxopentan-3-yl] carbamothioate
CID 118023858
N-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-N-ethyl-2-methyl-3-methylsulfanylpropanamide
CID 90359786
2-(4-chlorophenyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide
CID 69260729
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-[dimethylcarbamoyl(methyl)amino]-N-ethylpropanamide
CID 118023159
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-methylsulfanylbutanamide
CID 69261053
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methyl-3-methylsulfanyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanyl-N-prop-2-ynylacetamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanyl-N-prop-2-ynylpropanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4,4,4-trifluoro-N-prop-2-ynylbutanamide
CID 158948461
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-[2-(2,2-difluorocyclopropyl)ethoxyimino]-N-ethyl-2-methylbutanamide
CID 123958714
(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid
CID 118897497

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate?
The IUPAC name of 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate (CID 67500537) is 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate.
What is the SMILES notation for 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate?
The canonical SMILES for 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate is CSCC(C)C(=O)N(CCOC(C)=O)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate?
The InChIKey is SKQNKMJPTUSXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-12(11-26-3)17(24)21(7-8-25-13(2)23)15-10-22(20-16(15)18)14-5-4-6-19-9-14/h4-6,9-10,12H,7-8,11H2,1-3H3.
What are the key properties of 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate?
2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate has a molecular weight of 396.90 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-methyl-3-methylsulfanylpropanoyl)amino]ethyl acetate is sourced from PubChem (CID 67500537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).