2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid

C17H20N4O5 — CID 119243383

IUPAC2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)CCn2cc([N+](=O)[O-])cn2)C(=O)O)c1
InChIInChI=1S/C17H20N4O5/c1-12-3-2-4-13(7-12)8-14(17(23)24)9-18-16(22)5-6-20-11-15(10-19-20)21(25)26/h2-4,7,10-11,14H,5-6,8-9H2,1H3,(H,18,22)(H,23,24)
InChIKeyKDQUPSGTLNKDIW-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.55
Rot. Bonds9

About 2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid

2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid (PubChem CID 119243383) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
PubChem CID119243383
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)CCn2cc([N+](=O)[O-])cn2)C(=O)O)c1
InChIInChI=1S/C17H20N4O5/c1-12-3-2-4-13(7-12)8-14(17(23)24)9-18-16(22)5-6-20-11-15(10-19-20)21(25)26/h2-4,7,10-11,14H,5-6,8-9H2,1H3,(H,18,22)(H,23,24)
InChIKeyKDQUPSGTLNKDIW-UHFFFAOYSA-N
XLogP1.55
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.55
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'}

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Related Compounds

2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
CID 119245507
2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243227
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 111451400
1-[(3-methylphenyl)methyl]-4-nitropyrazole
CID 4581447
2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242856
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119242760
N-(6-methyl-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60574033
N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555530
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243155

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid (CID 119243383) is 2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid is Cc1cccc(CC(CNC(=O)CCn2cc([N+](=O)[O-])cn2)C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid?
The InChIKey is KDQUPSGTLNKDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-12-3-2-4-13(7-12)8-14(17(23)24)9-18-16(22)5-6-20-11-15(10-19-20)21(25)26/h2-4,7,10-11,14H,5-6,8-9H2,1H3,(H,18,22)(H,23,24).
What are the key properties of 2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid?
2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid has a molecular weight of 360.37 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 119243383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).