3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C19H18N4O3 — CID 135688596

IUPAC3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1cccc(-c2cc(C(=O)N/N=C/c3ccccc3O)[nH]n2)c1
InChIInChI=1S/C19H18N4O3/c1-2-26-15-8-5-7-13(10-15)16-11-17(22-21-16)19(25)23-20-12-14-6-3-4-9-18(14)24/h3-12,24H,2H2,1H3,(H,21,22)(H,23,25)/b20-12+
InChIKeyIPBAKYSSGWYRDR-UDWIEESQSA-N
MW350.38 g/mol
LogP2.94
Rot. Bonds6

About 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135688596) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135688596
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1cccc(-c2cc(C(=O)N/N=C/c3ccccc3O)[nH]n2)c1
InChIInChI=1S/C19H18N4O3/c1-2-26-15-8-5-7-13(10-15)16-11-17(22-21-16)19(25)23-20-12-14-6-3-4-9-18(14)24/h3-12,24H,2H2,1H3,(H,21,22)(H,23,25)/b20-12+
InChIKeyIPBAKYSSGWYRDR-UDWIEESQSA-N
XLogP2.94
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 135688596) is 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is CCOc1cccc(-c2cc(C(=O)N/N=C/c3ccccc3O)[nH]n2)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is IPBAKYSSGWYRDR-UDWIEESQSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-2-26-15-8-5-7-13(10-15)16-11-17(22-21-16)19(25)23-20-12-14-6-3-4-9-18(14)24/h3-12,24H,2H2,1H3,(H,21,22)(H,23,25)/b20-12+.
What are the key properties of 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135688596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).