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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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).