4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid

C14H14N4O5 — CID 19585185

IUPAC4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
SMILESCc1cc([N+](=O)[O-])nn1C(C)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H14N4O5/c1-8-7-12(18(22)23)16-17(8)9(2)13(19)15-11-5-3-10(4-6-11)14(20)21/h3-7,9H,1-2H3,(H,15,19)(H,20,21)
InChIKeyJGKWVYOQVXBESL-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.00
Rot. Bonds5

About 4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid

4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid (PubChem CID 19585185) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
PubChem CID19585185
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
SMILESCc1cc([N+](=O)[O-])nn1C(C)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H14N4O5/c1-8-7-12(18(22)23)16-17(8)9(2)13(19)15-11-5-3-10(4-6-11)14(20)21/h3-7,9H,1-2H3,(H,15,19)(H,20,21)
InChIKeyJGKWVYOQVXBESL-UHFFFAOYSA-N
XLogP2.00
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.00
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

4-[[(2R)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]amino]benzoic acid
CID 51388427
N-(2,6-dimethylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538729
2-(5-methyl-3-nitropyrazol-1-yl)propanehydrazide
CID 17024630
2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 19538908
N-ethyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538960
2-(5-methyl-3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 19538689
N-(2-hydroxyethyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538763
2-(5-methyl-3-nitropyrazol-1-yl)-N-(2-phenylsulfanylphenyl)propanamide
CID 19538711
N-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538750
4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19583503
2-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283262
2-(3,5-dimethylpyrazol-1-yl)-N-phenylpropanamide
CID 47406603

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid?
The IUPAC name of 4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid (CID 19585185) is 4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid?
The canonical SMILES for 4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid is Cc1cc([N+](=O)[O-])nn1C(C)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid?
The InChIKey is JGKWVYOQVXBESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-8-7-12(18(22)23)16-17(8)9(2)13(19)15-11-5-3-10(4-6-11)14(20)21/h3-7,9H,1-2H3,(H,15,19)(H,20,21).
What are the key properties of 4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid?
4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid has a molecular weight of 318.29 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 19585185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).