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

C21H22N4O4 — CID 136700627

IUPACN-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc(-c3ccccc3OCC)n[nH]2)ccc1O
InChIInChI=1S/C21H22N4O4/c1-3-28-19-8-6-5-7-15(19)16-12-17(24-23-16)21(27)25-22-13-14-9-10-18(26)20(11-14)29-4-2/h5-13,26H,3-4H2,1-2H3,(H,23,24)(H,25,27)/b22-13-
InChIKeyBQRBRQVRSRHJPE-XKZIYDEJSA-N
MW394.43 g/mol
LogP3.34
Rot. Bonds8

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

N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 136700627) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID136700627
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc(-c3ccccc3OCC)n[nH]2)ccc1O
InChIInChI=1S/C21H22N4O4/c1-3-28-19-8-6-5-7-15(19)16-12-17(24-23-16)21(27)25-22-13-14-9-10-18(26)20(11-14)29-4-2/h5-13,26H,3-4H2,1-2H3,(H,23,24)(H,25,27)/b22-13-
InChIKeyBQRBRQVRSRHJPE-XKZIYDEJSA-N
XLogP3.34
TPSA108.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4550121
3-(2-ethoxyphenyl)-N-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128639
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 135581297
3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6880808
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 135667003
3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1184999
3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135606370
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 136905992
3-(2-chlorophenyl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128475
3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6888513
3-(2-ethoxyphenyl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6864976
3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135641959

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 136700627) is N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide is CCOc1cc(/C=N\NC(=O)c2cc(-c3ccccc3OCC)n[nH]2)ccc1O.
What is the InChIKey of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is BQRBRQVRSRHJPE-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-3-28-19-8-6-5-7-15(19)16-12-17(24-23-16)21(27)25-22-13-14-9-10-18(26)20(11-14)29-4-2/h5-13,26H,3-4H2,1-2H3,(H,23,24)(H,25,27)/b22-13-.
What are the key properties of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 136700627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).