3-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C26H24N4O2 — CID 2046220

IUPAC3-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NN=Cc3cccc(OCc4ccccc4)c3)[nH]n2)cc1C
InChIInChI=1S/C26H24N4O2/c1-18-11-12-22(13-19(18)2)24-15-25(29-28-24)26(31)30-27-16-21-9-6-10-23(14-21)32-17-20-7-4-3-5-8-20/h3-16H,17H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyQWBOSFHRRAGQHH-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.04
Rot. Bonds7

About 3-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 2046220) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID2046220
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name3-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NN=Cc3cccc(OCc4ccccc4)c3)[nH]n2)cc1C
InChIInChI=1S/C26H24N4O2/c1-18-11-12-22(13-19(18)2)24-15-25(29-28-24)26(31)30-27-16-21-9-6-10-23(14-21)32-17-20-7-4-3-5-8-20/h3-16H,17H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyQWBOSFHRRAGQHH-UHFFFAOYSA-N
XLogP5.04
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.04
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-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 2046220) is 3-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)NN=Cc3cccc(OCc4ccccc4)c3)[nH]n2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is QWBOSFHRRAGQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-18-11-12-22(13-19(18)2)24-15-25(29-28-24)26(31)30-27-16-21-9-6-10-23(14-21)32-17-20-7-4-3-5-8-20/h3-16H,17H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 3-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 2046220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).