3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid

C13H12N4O5 — CID 6903766

IUPAC3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(/C=N/O)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H12N4O5/c18-12(19)4-5-16-8-10(7-14-20)13(15-16)9-2-1-3-11(6-9)17(21)22/h1-3,6-8,20H,4-5H2,(H,18,19)/b14-7+
InChIKeyFAERZIDQCYBZFX-VGOFMYFVSA-N
MW304.26 g/mol
LogP1.74
Rot. Bonds6

About 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid

3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid (PubChem CID 6903766) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid
PubChem CID6903766
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Name3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(/C=N/O)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H12N4O5/c18-12(19)4-5-16-8-10(7-14-20)13(15-16)9-2-1-3-11(6-9)17(21)22/h1-3,6-8,20H,4-5H2,(H,18,19)/b14-7+
InChIKeyFAERZIDQCYBZFX-VGOFMYFVSA-N
XLogP1.74
TPSA130.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid (CID 6903766) is 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(/C=N/O)c(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid?
The InChIKey is FAERZIDQCYBZFX-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H12N4O5/c18-12(19)4-5-16-8-10(7-14-20)13(15-16)9-2-1-3-11(6-9)17(21)22/h1-3,6-8,20H,4-5H2,(H,18,19)/b14-7+.
What are the key properties of 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid?
3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid has a molecular weight of 304.26 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 6903766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).