N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide

C21H22N4O3 — CID 3601077

IUPACN-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NN=Cc2cn[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H22N4O3/c1-3-12-28-19-10-6-16(7-11-19)21(26)25-23-14-17-13-22-24-20(17)15-4-8-18(27-2)9-5-15/h4-11,13-14H,3,12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyHIWNSIXCSGXTEL-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.64
Rot. Bonds8

About N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide

N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide (PubChem CID 3601077) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide
PubChem CID3601077
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NN=Cc2cn[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H22N4O3/c1-3-12-28-19-10-6-16(7-11-19)21(26)25-23-14-17-13-22-24-20(17)15-4-8-18(27-2)9-5-15/h4-11,13-14H,3,12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyHIWNSIXCSGXTEL-UHFFFAOYSA-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

4-fluoro-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135685168
3-ethoxy-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135684065
4-hydroxy-3-methoxy-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135647372
N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide
CID 135647384
N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135620182
N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-(2-methylpropoxy)benzamide
CID 135647380
5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 135685234
4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135729114
4-methoxy-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135980784
4-bromo-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135892472
N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 136900537
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6881094

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide (CID 3601077) is N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)NN=Cc2cn[nH]c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide?
The InChIKey is HIWNSIXCSGXTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-12-28-19-10-6-16(7-11-19)21(26)25-23-14-17-13-22-24-20(17)15-4-8-18(27-2)9-5-15/h4-11,13-14H,3,12H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide?
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide 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 N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 3601077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).