3-(3-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide

C17H16N4O3 — CID 6872301

IUPAC3-(3-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1cccc(-c2cc(C(=O)N/N=C/c3ccco3)[nH]n2)c1
InChIInChI=1S/C17H16N4O3/c1-2-23-13-6-3-5-12(9-13)15-10-16(20-19-15)17(22)21-18-11-14-7-4-8-24-14/h3-11H,2H2,1H3,(H,19,20)(H,21,22)/b18-11+
InChIKeyGCJQNNAPVZJVRT-WOJGMQOQSA-N
MW324.34 g/mol
LogP2.83
Rot. Bonds6

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

3-(3-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6872301) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6872301
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name3-(3-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1cccc(-c2cc(C(=O)N/N=C/c3ccco3)[nH]n2)c1
InChIInChI=1S/C17H16N4O3/c1-2-23-13-6-3-5-12(9-13)15-10-16(20-19-15)17(22)21-18-11-14-7-4-8-24-14/h3-11H,2H2,1H3,(H,19,20)(H,21,22)/b18-11+
InChIKeyGCJQNNAPVZJVRT-WOJGMQOQSA-N
XLogP2.83
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide (CID 6872301) is 3-(3-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is CCOc1cccc(-c2cc(C(=O)N/N=C/c3ccco3)[nH]n2)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is GCJQNNAPVZJVRT-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-2-23-13-6-3-5-12(9-13)15-10-16(20-19-15)17(22)21-18-11-14-7-4-8-24-14/h3-11H,2H2,1H3,(H,19,20)(H,21,22)/b18-11+.
What are the key properties of 3-(3-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
3-(3-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6872301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).