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

C15H16N4O5 — CID 119351884

IUPAC2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid
SMILESCC(C)(C(=O)Nc1cccc(CC(=O)O)c1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H16N4O5/c1-15(2,18-9-12(8-16-18)19(23)24)14(22)17-11-5-3-4-10(6-11)7-13(20)21/h3-6,8-9H,7H2,1-2H3,(H,17,22)(H,20,21)
InChIKeyFCPNQHHLKLPXHL-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.79
Rot. Bonds6

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

2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid (PubChem CID 119351884) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid
PubChem CID119351884
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid
SMILESCC(C)(C(=O)Nc1cccc(CC(=O)O)c1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H16N4O5/c1-15(2,18-9-12(8-16-18)19(23)24)14(22)17-11-5-3-4-10(6-11)7-13(20)21/h3-6,8-9H,7H2,1-2H3,(H,17,22)(H,20,21)
InChIKeyFCPNQHHLKLPXHL-UHFFFAOYSA-N
XLogP1.79
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
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'}

Analyze 2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697796
3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid
CID 91943301
[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid
CID 130338861
2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243227
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19340579
(2S)-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]propanoic acid
CID 119238416
2-[3-[1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]phenyl]acetic acid
CID 171364729
N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 95156216
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
(2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid
CID 119364109
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19571772
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19337279

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid (CID 119351884) is 2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid is CC(C)(C(=O)Nc1cccc(CC(=O)O)c1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid?
The InChIKey is FCPNQHHLKLPXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-15(2,18-9-12(8-16-18)19(23)24)14(22)17-11-5-3-4-10(6-11)7-13(20)21/h3-6,8-9H,7H2,1-2H3,(H,17,22)(H,20,21).
What are the key properties of 2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid?
2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid has a molecular weight of 332.32 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 119351884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).