ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate

C11H17N3O3S — CID 19473969

IUPACethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1cnn(C)c1C
InChIInChI=1S/C11H17N3O3S/c1-4-17-11(16)9(6-18)13-10(15)8-5-12-14(3)7(8)2/h5,9,18H,4,6H2,1-3H3,(H,13,15)/t9-/m0/s1
InChIKeyJHTOIVGHQHPGFI-VIFPVBQESA-N
MW271.34 g/mol
LogP0.32
Rot. Bonds5

About ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate

ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate (PubChem CID 19473969) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
PubChem CID19473969
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Nameethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1cnn(C)c1C
InChIInChI=1S/C11H17N3O3S/c1-4-17-11(16)9(6-18)13-10(15)8-5-12-14(3)7(8)2/h5,9,18H,4,6H2,1-3H3,(H,13,15)/t9-/m0/s1
InChIKeyJHTOIVGHQHPGFI-VIFPVBQESA-N
XLogP0.32
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate 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 (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
CID 19475846
N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 62092793
(2R)-5-amino-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 28779169
(2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 28777199
1,5-dimethyl-N-(3-oxopentan-2-yl)pyrazole-4-carboxamide
CID 64991676
N-(1-hydroxypropan-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 43419111
ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
CID 19480403
(E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid
CID 120693151
N-[(1R)-1-(4-methoxyphenyl)propyl]-1,5-dimethylpyrazole-4-carboxamide
CID 97310627
N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide
CID 62665555
ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
CID 58451974
ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19520618

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate (CID 19473969) is ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)c1cnn(C)c1C.
What is the InChIKey of ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate?
The InChIKey is JHTOIVGHQHPGFI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-4-17-11(16)9(6-18)13-10(15)8-5-12-14(3)7(8)2/h5,9,18H,4,6H2,1-3H3,(H,13,15)/t9-/m0/s1.
What are the key properties of ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate?
ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate has a molecular weight of 271.34 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate is sourced from PubChem (CID 19473969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).