3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide

C21H22N4O2 — CID 4102387

IUPAC3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NN=C(C)c3ccc(C)cc3)[nH]n2)cc1
InChIInChI=1S/C21H22N4O2/c1-4-27-18-11-9-17(10-12-18)19-13-20(24-23-19)21(26)25-22-15(3)16-7-5-14(2)6-8-16/h5-13H,4H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyICNLMTMMASISMH-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.94
Rot. Bonds6

About 3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide

3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 4102387) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID4102387
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NN=C(C)c3ccc(C)cc3)[nH]n2)cc1
InChIInChI=1S/C21H22N4O2/c1-4-27-18-11-9-17(10-12-18)19-13-20(24-23-19)21(26)25-22-15(3)16-7-5-14(2)6-8-16/h5-13H,4H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyICNLMTMMASISMH-UHFFFAOYSA-N
XLogP3.94
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.94
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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Related Compounds

3-(4-ethoxyphenyl)-N-(1-phenylethylideneamino)-1H-pyrazole-5-carboxamide
CID 687657
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6116965
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135625926
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6379565
3-(3-ethoxyphenyl)-N-[1-(4-fluorophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 5081430
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 5336811
N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6381025
3-(4-fluorophenyl)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6382712
3-(2,5-dimethoxyphenyl)-N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6273602
3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5076714
[4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 3524532
3-(4-ethylphenyl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 136808343

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide (CID 4102387) is 3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide is CCOc1ccc(-c2cc(C(=O)NN=C(C)c3ccc(C)cc3)[nH]n2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is ICNLMTMMASISMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-4-27-18-11-9-17(10-12-18)19-13-20(24-23-19)21(26)25-22-15(3)16-7-5-14(2)6-8-16/h5-13H,4H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 4102387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).