N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide

C12H12N4O3 — CID 135400306

IUPACN-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1ccn[nH]1)c1cc(O)ccc1O
InChIInChI=1S/C12H12N4O3/c1-7(9-6-8(17)2-3-11(9)18)14-16-12(19)10-4-5-13-15-10/h2-6,17-18H,1H3,(H,13,15)(H,16,19)/b14-7+
InChIKeyMPXOQKJTIBYQRN-VGOFMYFVSA-N
MW260.25 g/mol
LogP0.97
Rot. Bonds3

About N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide

N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135400306) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135400306
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC NameN-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1ccn[nH]1)c1cc(O)ccc1O
InChIInChI=1S/C12H12N4O3/c1-7(9-6-8(17)2-3-11(9)18)14-16-12(19)10-4-5-13-15-10/h2-6,17-18H,1H3,(H,13,15)(H,16,19)/b14-7+
InChIKeyMPXOQKJTIBYQRN-VGOFMYFVSA-N
XLogP0.97
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_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 N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide (CID 135400306) is N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide is C/C(=N\NC(=O)c1ccn[nH]1)c1cc(O)ccc1O.
What is the InChIKey of N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is MPXOQKJTIBYQRN-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-7(9-6-8(17)2-3-11(9)18)14-16-12(19)10-4-5-13-15-10/h2-6,17-18H,1H3,(H,13,15)(H,16,19)/b14-7+.
What are the key properties of N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 260.25 g/mol, XLogP of 0.97, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135400306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).