2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid

C15H16N4O5 — CID 119197065

IUPAC2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H16N4O5/c20-14(6-7-18-10-13(8-16-18)19(23)24)17(11-15(21)22)9-12-4-2-1-3-5-12/h1-5,8,10H,6-7,9,11H2,(H,21,22)
InChIKeyZAQFFKNMJOJACA-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.29
Rot. Bonds8

About 2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid

2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid (PubChem CID 119197065) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid
PubChem CID119197065
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H16N4O5/c20-14(6-7-18-10-13(8-16-18)19(23)24)17(11-15(21)22)9-12-4-2-1-3-5-12/h1-5,8,10H,6-7,9,11H2,(H,21,22)
InChIKeyZAQFFKNMJOJACA-UHFFFAOYSA-N
XLogP1.29
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 60573937
N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120886967
2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid
CID 63645061
4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid
CID 119226131
N-benzyl-2-(4-nitropyrazol-1-yl)-N-phenylacetamide
CID 2982830
2-[benzyl-[4-(4-nitroanilino)butanoyl]amino]acetic acid
CID 119196853
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
2-[[2-(4-nitropyrazol-1-yl)acetyl]-prop-2-enylamino]acetic acid
CID 79264763
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
N'-[2-(4-nitropyrazol-1-yl)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120872506
N-(2-aminoethyl)-2-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)acetamide
CID 120884306
3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide
CID 97260556

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid (CID 119197065) is 2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid is O=C(O)CN(Cc1ccccc1)C(=O)CCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid?
The InChIKey is ZAQFFKNMJOJACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c20-14(6-7-18-10-13(8-16-18)19(23)24)17(11-15(21)22)9-12-4-2-1-3-5-12/h1-5,8,10H,6-7,9,11H2,(H,21,22).
What are the key properties of 2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid?
2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid has a molecular weight of 332.32 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 119197065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).