ethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate

C10H14ClN3O3S — CID 19475846

IUPACethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1c(Cl)cnn1C
InChIInChI=1S/C10H14ClN3O3S/c1-3-17-10(16)7(5-18)13-9(15)8-6(11)4-12-14(8)2/h4,7,18H,3,5H2,1-2H3,(H,13,15)/t7-/m0/s1
InChIKeyFVLFTCXBCKPTHG-ZETCQYMHSA-N
MW291.76 g/mol
LogP0.66
Rot. Bonds5

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

ethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate (PubChem CID 19475846) has the molecular formula C10H14ClN3O3S and a molecular weight of 291.76 g/mol. Its IUPAC name is ethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
PubChem CID19475846
Molecular FormulaC10H14ClN3O3S
Molecular Weight291.76 g/mol
Exact Mass291.04
IUPAC Nameethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1c(Cl)cnn1C
InChIInChI=1S/C10H14ClN3O3S/c1-3-17-10(16)7(5-18)13-9(15)8-6(11)4-12-14(8)2/h4,7,18H,3,5H2,1-2H3,(H,13,15)/t7-/m0/s1
InChIKeyFVLFTCXBCKPTHG-ZETCQYMHSA-N
XLogP0.66
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
CID 19473969
ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19520618
ethyl (2R)-2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
CID 19480403
ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate
CID 19263325
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19475977
ethyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzoate
CID 973643
ethyl 2-[(4-amino-1-methylpyrazole-5-carbonyl)amino]propanoate
CID 65359556
4-chloro-N,1-dimethylpyrazole-5-carboxamide
CID 17144538
4-chloro-1-methyl-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]pyrazole-5-carboxamide
CID 122563851
ethyl 2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzoate
CID 6467478
ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
CID 58451974
4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one
CID 114670407

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate (CID 19475846) is ethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)c1c(Cl)cnn1C.
What is the InChIKey of ethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate?
The InChIKey is FVLFTCXBCKPTHG-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14ClN3O3S/c1-3-17-10(16)7(5-18)13-9(15)8-6(11)4-12-14(8)2/h4,7,18H,3,5H2,1-2H3,(H,13,15)/t7-/m0/s1.
What are the key properties of ethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate?
ethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate has a molecular weight of 291.76 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-sulfanylpropanoate is sourced from PubChem (CID 19475846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).