2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid

C10H14N4O5 — CID 120580798

IUPAC2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid
SMILESCc1[nH]nc(C(=O)N(CC(=O)O)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O5/c1-5(2)13(4-7(15)16)10(17)8-9(14(18)19)6(3)11-12-8/h5H,4H2,1-3H3,(H,11,12)(H,15,16)
InChIKeySDTGZFAWHSFMNN-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.56
Rot. Bonds5

About 2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid

2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid (PubChem CID 120580798) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid
PubChem CID120580798
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid
SMILESCc1[nH]nc(C(=O)N(CC(=O)O)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O5/c1-5(2)13(4-7(15)16)10(17)8-9(14(18)19)6(3)11-12-8/h5H,4H2,1-3H3,(H,11,12)(H,15,16)
InChIKeySDTGZFAWHSFMNN-UHFFFAOYSA-N
XLogP0.56
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid
CID 119359295
N,5-dimethyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-4-nitro-1H-pyrazole-3-carboxamide
CID 95339482
2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid
CID 120518170
2-[(6-oxo-1H-pyridazine-3-carbonyl)-propan-2-ylamino]acetic acid
CID 60832051
5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
CID 23275449
2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid
CID 67556897
N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 15126158
2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid
CID 11885585
N-[(3-fluorophenyl)methyl]-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide
CID 47087177
N,5-dimethyl-4-nitro-N-quinolin-2-yl-1H-pyrazole-3-carboxamide
CID 71983953
2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid
CID 119198521
2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 62682509

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid (CID 120580798) is 2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid is Cc1[nH]nc(C(=O)N(CC(=O)O)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid?
The InChIKey is SDTGZFAWHSFMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-5(2)13(4-7(15)16)10(17)8-9(14(18)19)6(3)11-12-8/h5H,4H2,1-3H3,(H,11,12)(H,15,16).
What are the key properties of 2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid?
2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid has a molecular weight of 270.25 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120580798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).