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

C10H15N3O3S — CID 19474549

IUPACethyl (2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1cnn(C)c1
InChIInChI=1S/C10H15N3O3S/c1-3-16-10(15)8(6-17)12-9(14)7-4-11-13(2)5-7/h4-5,8,17H,3,6H2,1-2H3,(H,12,14)/t8-/m0/s1
InChIKeyYPZYCEDFNPJIJZ-QMMMGPOBSA-N
MW257.31 g/mol
LogP0.01
Rot. Bonds5

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

ethyl (2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate (PubChem CID 19474549) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is ethyl (2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
PubChem CID19474549
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Nameethyl (2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1cnn(C)c1
InChIInChI=1S/C10H15N3O3S/c1-3-16-10(15)8(6-17)12-9(14)7-4-11-13(2)5-7/h4-5,8,17H,3,6H2,1-2H3,(H,12,14)/t8-/m0/s1
InChIKeyYPZYCEDFNPJIJZ-QMMMGPOBSA-N
XLogP0.01
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.01
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

1-(oxan-4-yl)-N-(2-sulfanylethyl)pyrazole-4-carboxamide
CID 177679661
Diethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate
CID 33247932
N-(1-methoxypropan-2-yl)-1-methylpyrazole-4-carboxamide
CID 53532136
Ethyl 2-[(1-methylpyrazole-4-carbonyl)-propylamino]acetate
CID 54898713
Ethyl 2-[ethyl-(1-methylpyrazole-4-carbonyl)amino]acetate
CID 54901462
Ethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate
CID 75440865
N-(2-ethoxybutyl)-1-isopropyl-1H-pyrazole-4-carboxamide
CID 77080245
4-(Aminocarbonyl)-1h-pyrazole-1-acetic acid ethyl ester
CID 62830445
Ethyl 2-(4-carbamoylpyrazol-1-yl)-2-fluoroacetate
CID 81298632
N-[(3R,4S)-4-fluorooxolan-3-yl]-1-methyl-1H-pyrazole-4-carboxamide
CID 138988786
N-(2-methoxyethyl)-1-methylpyrazole-4-carboxamide
CID 19474676
Methyl 2-[(1-tert-butylpyrazole-4-carbonyl)amino]acetate
CID 47266585

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate (CID 19474549) is ethyl (2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)c1cnn(C)c1.
What is the InChIKey of ethyl (2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate?
The InChIKey is YPZYCEDFNPJIJZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-3-16-10(15)8(6-17)12-9(14)7-4-11-13(2)5-7/h4-5,8,17H,3,6H2,1-2H3,(H,12,14)/t8-/m0/s1.
What are the key properties of ethyl (2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate?
ethyl (2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate has a molecular weight of 257.31 g/mol, XLogP of 0.01, 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-methylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate is sourced from PubChem (CID 19474549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).