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

C23H26N4O3 — CID 6888957

IUPACN-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCCCOc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCC)cc3)n[nH]2)cc1
InChIInChI=1S/C23H26N4O3/c1-3-5-14-30-20-10-6-17(7-11-20)16-24-27-23(28)22-15-21(25-26-22)18-8-12-19(13-9-18)29-4-2/h6-13,15-16H,3-5,14H2,1-2H3,(H,25,26)(H,27,28)/b24-16+
InChIKeyLTKRYDQZYXYVOA-LFVJCYFKSA-N
MW406.49 g/mol
LogP4.42
Rot. Bonds10

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

N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 6888957) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID6888957
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCCCOc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCC)cc3)n[nH]2)cc1
InChIInChI=1S/C23H26N4O3/c1-3-5-14-30-20-10-6-17(7-11-20)16-24-27-23(28)22-15-21(25-26-22)18-8-12-19(13-9-18)29-4-2/h6-13,15-16H,3-5,14H2,1-2H3,(H,25,26)(H,27,28)/b24-16+
InChIKeyLTKRYDQZYXYVOA-LFVJCYFKSA-N
XLogP4.42
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6877912
N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5450220
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6881094
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135547249
methyl 4-[(E)-[[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 5342768
N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6889041
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136918229
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 6889139
3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6880808
N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3883803

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 6888957) is N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide is CCCCOc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCC)cc3)n[nH]2)cc1.
What is the InChIKey of N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is LTKRYDQZYXYVOA-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-3-5-14-30-20-10-6-17(7-11-20)16-24-27-23(28)22-15-21(25-26-22)18-8-12-19(13-9-18)29-4-2/h6-13,15-16H,3-5,14H2,1-2H3,(H,25,26)(H,27,28)/b24-16+.
What are the key properties of N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6888957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).