3-(4-ethylphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide

C17H16N4O2 — CID 6888582

IUPAC3-(4-ethylphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCc1ccc(-c2cc(C(=O)N/N=C/c3ccco3)[nH]n2)cc1
InChIInChI=1S/C17H16N4O2/c1-2-12-5-7-13(8-6-12)15-10-16(20-19-15)17(22)21-18-11-14-4-3-9-23-14/h3-11H,2H2,1H3,(H,19,20)(H,21,22)/b18-11+
InChIKeyYAFWXKLFQLWBKO-WOJGMQOQSA-N
MW308.34 g/mol
LogP3.00
Rot. Bonds5

About 3-(4-ethylphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide

3-(4-ethylphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6888582) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-ethylphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6888582
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name3-(4-ethylphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCc1ccc(-c2cc(C(=O)N/N=C/c3ccco3)[nH]n2)cc1
InChIInChI=1S/C17H16N4O2/c1-2-12-5-7-13(8-6-12)15-10-16(20-19-15)17(22)21-18-11-14-4-3-9-23-14/h3-11H,2H2,1H3,(H,19,20)(H,21,22)/b18-11+
InChIKeyYAFWXKLFQLWBKO-WOJGMQOQSA-N
XLogP3.00
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-ethylphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-ethylphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide (CID 6888582) is 3-(4-ethylphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-ethylphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-ethylphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is CCc1ccc(-c2cc(C(=O)N/N=C/c3ccco3)[nH]n2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is YAFWXKLFQLWBKO-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-2-12-5-7-13(8-6-12)15-10-16(20-19-15)17(22)21-18-11-14-4-3-9-23-14/h3-11H,2H2,1H3,(H,19,20)(H,21,22)/b18-11+.
What are the key properties of 3-(4-ethylphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
3-(4-ethylphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6888582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).