propanedioic acid;(3-pyrazol-1-ylphenyl)methanamine

C13H15N3O4 — CID 2931649

IUPACpropanedioic acid;(3-pyrazol-1-ylphenyl)methanamine
SMILESNCc1cccc(-n2cccn2)c1.O=C(O)CC(=O)O
InChIInChI=1S/C10H11N3.C3H4O4/c11-8-9-3-1-4-10(7-9)13-6-2-5-12-13;4-2(5)1-3(6)7/h1-7H,8,11H2;1H2,(H,4,5)(H,6,7)
InChIKeyXZOOUZXITCHORF-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.88
Rot. Bonds4

About propanedioic acid;(3-pyrazol-1-ylphenyl)methanamine

propanedioic acid;(3-pyrazol-1-ylphenyl)methanamine (PubChem CID 2931649) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is propanedioic acid;(3-pyrazol-1-ylphenyl)methanamine.

Molecular Properties

Compound Namepropanedioic acid;(3-pyrazol-1-ylphenyl)methanamine
PubChem CID2931649
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Namepropanedioic acid;(3-pyrazol-1-ylphenyl)methanamine
SMILESNCc1cccc(-n2cccn2)c1.O=C(O)CC(=O)O
InChIInChI=1S/C10H11N3.C3H4O4/c11-8-9-3-1-4-10(7-9)13-6-2-5-12-13;4-2(5)1-3(6)7/h1-7H,8,11H2;1H2,(H,4,5)(H,6,7)
InChIKeyXZOOUZXITCHORF-UHFFFAOYSA-N
XLogP0.88
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propanedioic acid;(3-pyrazol-1-ylphenyl)methanamine?
The IUPAC name of propanedioic acid;(3-pyrazol-1-ylphenyl)methanamine (CID 2931649) is propanedioic acid;(3-pyrazol-1-ylphenyl)methanamine.
What is the SMILES notation for propanedioic acid;(3-pyrazol-1-ylphenyl)methanamine?
The canonical SMILES for propanedioic acid;(3-pyrazol-1-ylphenyl)methanamine is NCc1cccc(-n2cccn2)c1.O=C(O)CC(=O)O.
What is the InChIKey of propanedioic acid;(3-pyrazol-1-ylphenyl)methanamine?
The InChIKey is XZOOUZXITCHORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3.C3H4O4/c11-8-9-3-1-4-10(7-9)13-6-2-5-12-13;4-2(5)1-3(6)7/h1-7H,8,11H2;1H2,(H,4,5)(H,6,7).
What are the key properties of propanedioic acid;(3-pyrazol-1-ylphenyl)methanamine?
propanedioic acid;(3-pyrazol-1-ylphenyl)methanamine has a molecular weight of 277.28 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propanedioic acid;(3-pyrazol-1-ylphenyl)methanamine is sourced from PubChem (CID 2931649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).