4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid

C15H16N4O5 — CID 119226131

IUPAC4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H16N4O5/c1-17(9-11-2-4-12(5-3-11)15(21)22)14(20)6-7-18-10-13(8-16-18)19(23)24/h2-5,8,10H,6-7,9H2,1H3,(H,21,22)
InChIKeyFXPMHNCEHCCRCN-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.54
Rot. Bonds7

About 4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid

4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid (PubChem CID 119226131) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid
PubChem CID119226131
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)CCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H16N4O5/c1-17(9-11-2-4-12(5-3-11)15(21)22)14(20)6-7-18-10-13(8-16-18)19(23)24/h2-5,8,10H,6-7,9H2,1H3,(H,21,22)
InChIKeyFXPMHNCEHCCRCN-UHFFFAOYSA-N
XLogP1.54
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.54
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-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19575645
1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid
CID 119236475
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119654576
2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid
CID 119197065
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
N-(1-aminopropan-2-yl)-N-methyl-3-(4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119583121
N-(2-aminoethyl)-3-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120886967
N-benzyl-2-(4-nitropyrazol-1-yl)-N-phenylacetamide
CID 2982830
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate
CID 19298006
4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid
CID 119226099
4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid
CID 62588550

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid (CID 119226131) is 4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)CCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid?
The InChIKey is FXPMHNCEHCCRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-17(9-11-2-4-12(5-3-11)15(21)22)14(20)6-7-18-10-13(8-16-18)19(23)24/h2-5,8,10H,6-7,9H2,1H3,(H,21,22).
What are the key properties of 4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid?
4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid has a molecular weight of 332.32 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119226131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).