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

C14H14N4O5 — CID 19583503

IUPAC4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
SMILESCc1cc([N+](=O)[O-])nn1CCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H14N4O5/c1-9-8-12(18(22)23)16-17(9)7-6-13(19)15-11-4-2-10(3-5-11)14(20)21/h2-5,8H,6-7H2,1H3,(H,15,19)(H,20,21)
InChIKeyPKOHKOLENDXBMP-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.83
Rot. Bonds6

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

4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid (PubChem CID 19583503) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
PubChem CID19583503
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
SMILESCc1cc([N+](=O)[O-])nn1CCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H14N4O5/c1-9-8-12(18(22)23)16-17(9)7-6-13(19)15-11-4-2-10(3-5-11)14(20)21/h2-5,8H,6-7H2,1H3,(H,15,19)(H,20,21)
InChIKeyPKOHKOLENDXBMP-UHFFFAOYSA-N
XLogP1.83
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.83
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

3-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19541717
N-(4-acetylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521235
4-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 46506012
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541811
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541940
1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxamide
CID 19412295
3-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19541820
4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19585185
methyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate
CID 19342185
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19337976
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19395579

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid?
The IUPAC name of 4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid (CID 19583503) is 4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid?
The canonical SMILES for 4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid is Cc1cc([N+](=O)[O-])nn1CCC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid?
The InChIKey is PKOHKOLENDXBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-9-8-12(18(22)23)16-17(9)7-6-13(19)15-11-4-2-10(3-5-11)14(20)21/h2-5,8H,6-7H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid?
4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid has a molecular weight of 318.29 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 19583503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).