3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C21H22N4O3 — CID 6880808

IUPAC3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3OCC)n[nH]2)cc1
InChIInChI=1S/C21H22N4O3/c1-3-27-16-11-9-15(10-12-16)14-22-25-21(26)19-13-18(23-24-19)17-7-5-6-8-20(17)28-4-2/h5-14H,3-4H2,1-2H3,(H,23,24)(H,25,26)/b22-14+
InChIKeyWOVXWMJMAILVQL-HYARGMPZSA-N
MW378.43 g/mol
LogP3.64
Rot. Bonds8

About 3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6880808) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6880808
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3OCC)n[nH]2)cc1
InChIInChI=1S/C21H22N4O3/c1-3-27-16-11-9-15(10-12-16)14-22-25-21(26)19-13-18(23-24-19)17-7-5-6-8-20(17)28-4-2/h5-14H,3-4H2,1-2H3,(H,23,24)(H,25,26)/b22-14+
InChIKeyWOVXWMJMAILVQL-HYARGMPZSA-N
XLogP3.64
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.64
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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Related Compounds

3-(2-ethoxyphenyl)-N-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128639
3-(2-chlorophenyl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128475
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136700627
3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6888513
3-(2-ethoxyphenyl)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4550121
N-[(4-ethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128451
3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5076714
3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6864976
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6900472
N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888957
N-[(Z)-(4-ethylphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6256744
N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5450220

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 6880808) is 3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is CCOc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3OCC)n[nH]2)cc1.
What is the InChIKey of 3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is WOVXWMJMAILVQL-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-27-16-11-9-15(10-12-16)14-22-25-21(26)19-13-18(23-24-19)17-7-5-6-8-20(17)28-4-2/h5-14H,3-4H2,1-2H3,(H,23,24)(H,25,26)/b22-14+.
What are the key properties of 3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6880808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).