(2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid

C10H14N4O6 — CID 61152462

IUPAC(2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
SMILESCc1nn(CC(=O)N[C@@H](CO)C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O6/c1-5-9(14(19)20)6(2)13(12-5)3-8(16)11-7(4-15)10(17)18/h7,15H,3-4H2,1-2H3,(H,11,16)(H,17,18)/t7-/m0/s1
InChIKeyXGDMPJYDAVTBNU-ZETCQYMHSA-N
MW286.24 g/mol
LogP-1.03
Rot. Bonds6

About (2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 61152462) has the molecular formula C10H14N4O6 and a molecular weight of 286.24 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
PubChem CID61152462
Molecular FormulaC10H14N4O6
Molecular Weight286.24 g/mol
Exact Mass286.09
IUPAC Name(2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
SMILESCc1nn(CC(=O)N[C@@H](CO)C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O6/c1-5-9(14(19)20)6(2)13(12-5)3-8(16)11-7(4-15)10(17)18/h7,15H,3-4H2,1-2H3,(H,11,16)(H,17,18)/t7-/m0/s1
InChIKeyXGDMPJYDAVTBNU-ZETCQYMHSA-N
XLogP-1.03
TPSA147.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-1.03
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'}

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Related Compounds

2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 43469345
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 134054935
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 841675
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 43390149
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 41041009
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide
CID 51202421
N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277722
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 112548180
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide
CID 103770858
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 43648215

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid (CID 61152462) is (2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid is Cc1nn(CC(=O)N[C@@H](CO)C(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is XGDMPJYDAVTBNU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14N4O6/c1-5-9(14(19)20)6(2)13(12-5)3-8(16)11-7(4-15)10(17)18/h7,15H,3-4H2,1-2H3,(H,11,16)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 286.24 g/mol, XLogP of -1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61152462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).