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

C26H24N4O3 — CID 6889139

IUPACN-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCCc4ccccc4)cc3)n[nH]2)cc1
InChIInChI=1S/C26H24N4O3/c1-32-22-11-7-20(8-12-22)18-27-30-26(31)25-17-24(28-29-25)21-9-13-23(14-10-21)33-16-15-19-5-3-2-4-6-19/h2-14,17-18H,15-16H2,1H3,(H,28,29)(H,30,31)/b27-18+
InChIKeyCPENTPXGGQQDAT-OVVQPSECSA-N
MW440.50 g/mol
LogP4.47
Rot. Bonds9

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

N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 6889139) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID6889139
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC NameN-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCCc4ccccc4)cc3)n[nH]2)cc1
InChIInChI=1S/C26H24N4O3/c1-32-22-11-7-20(8-12-22)18-27-30-26(31)25-17-24(28-29-25)21-9-13-23(14-10-21)33-16-15-19-5-3-2-4-6-19/h2-14,17-18H,15-16H2,1H3,(H,28,29)(H,30,31)/b27-18+
InChIKeyCPENTPXGGQQDAT-OVVQPSECSA-N
XLogP4.47
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.47
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-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4527834
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6881094
3-(4-methoxyphenyl)-N-[(E)-(4-phenylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890817
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6877912
3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 702649
N-[(4-methoxyphenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3684671
N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6167663
N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888957
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135547249
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 136915601
N-[(4-ethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128451
3-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2041763

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide (CID 6889139) is N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide is COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCCc4ccccc4)cc3)n[nH]2)cc1.
What is the InChIKey of N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is CPENTPXGGQQDAT-OVVQPSECSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-32-22-11-7-20(8-12-22)18-27-30-26(31)25-17-24(28-29-25)21-9-13-23(14-10-21)33-16-15-19-5-3-2-4-6-19/h2-14,17-18H,15-16H2,1H3,(H,28,29)(H,30,31)/b27-18+.
What are the key properties of N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide?
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6889139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).