3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid

C13H11N3O5 — CID 70922323

IUPAC3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid
SMILESCc1c(C(=O)CC(=O)O)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O5/c1-8-11(12(17)6-13(18)19)7-14-15(8)9-2-4-10(5-3-9)16(20)21/h2-5,7H,6H2,1H3,(H,18,19)
InChIKeyCALVYLJQGLTYMO-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.75
Rot. Bonds5

About 3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid

3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid (PubChem CID 70922323) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid
PubChem CID70922323
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid
SMILESCc1c(C(=O)CC(=O)O)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O5/c1-8-11(12(17)6-13(18)19)7-14-15(8)9-2-4-10(5-3-9)16(20)21/h2-5,7H,6H2,1H3,(H,18,19)
InChIKeyCALVYLJQGLTYMO-UHFFFAOYSA-N
XLogP1.75
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid (CID 70922323) is 3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid is Cc1c(C(=O)CC(=O)O)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid?
The InChIKey is CALVYLJQGLTYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-8-11(12(17)6-13(18)19)7-14-15(8)9-2-4-10(5-3-9)16(20)21/h2-5,7H,6H2,1H3,(H,18,19).
What are the key properties of 3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid?
3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid has a molecular weight of 289.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid is sourced from PubChem (CID 70922323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).