ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate

C9H12N4O5S — CID 19479562

IUPACethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O5S/c1-2-18-9(15)5(4-19)11-8(14)7-6(13(16)17)3-10-12-7/h3,5,19H,2,4H2,1H3,(H,10,12)(H,11,14)/t5-/m0/s1
InChIKeyNIRHGYLDBXFLNB-YFKPBYRVSA-N
MW288.29 g/mol
LogP-0.09
Rot. Bonds6

About ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate

ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate (PubChem CID 19479562) has the molecular formula C9H12N4O5S and a molecular weight of 288.29 g/mol. Its IUPAC name is ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
PubChem CID19479562
Molecular FormulaC9H12N4O5S
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Nameethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O5S/c1-2-18-9(15)5(4-19)11-8(14)7-6(13(16)17)3-10-12-7/h3,5,19H,2,4H2,1H3,(H,10,12)(H,11,14)/t5-/m0/s1
InChIKeyNIRHGYLDBXFLNB-YFKPBYRVSA-N
XLogP-0.09
TPSA127.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19584451
N-hexyl-4-nitro-1H-pyrazole-5-carboxamide
CID 2840083
ethyl (2R)-2-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate
CID 19568065
N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479577
N-[1-(2-ethylpyrazol-3-yl)ethyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479705
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19479531
N-(1-hydroxy-3-phenylpropan-2-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 86783666
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate
CID 19479541
ethyl (2R)-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
CID 19461268
N-(2-amino-4-methylphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 20784983
ethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate
CID 19514502
dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19479533

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate (CID 19479562) is ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate?
The InChIKey is NIRHGYLDBXFLNB-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12N4O5S/c1-2-18-9(15)5(4-19)11-8(14)7-6(13(16)17)3-10-12-7/h3,5,19H,2,4H2,1H3,(H,10,12)(H,11,14)/t5-/m0/s1.
What are the key properties of ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate?
ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate has a molecular weight of 288.29 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]-3-sulfanylpropanoate is sourced from PubChem (CID 19479562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).