3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C28H22N4O2 — CID 86771747

IUPAC3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cc(-c2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C28H22N4O2/c33-28(27-17-26(30-31-27)24-14-13-22-10-4-5-11-23(22)16-24)32-29-18-21-9-6-12-25(15-21)34-19-20-7-2-1-3-8-20/h1-18H,19H2,(H,30,31)(H,32,33)/b29-18+
InChIKeyBRJIBODLNGSLKG-RDRPBHBLSA-N
MW446.51 g/mol
LogP5.57
Rot. Bonds7

About 3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 86771747) has the molecular formula C28H22N4O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID86771747
Molecular FormulaC28H22N4O2
Molecular Weight446.51 g/mol
Exact Mass446.17
IUPAC Name3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cc(-c2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C28H22N4O2/c33-28(27-17-26(30-31-27)24-14-13-22-10-4-5-11-23(22)16-24)32-29-18-21-9-6-12-25(15-21)34-19-20-7-2-1-3-8-20/h1-18H,19H2,(H,30,31)(H,32,33)/b29-18+
InChIKeyBRJIBODLNGSLKG-RDRPBHBLSA-N
XLogP5.57
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888739
N-[(4-methoxyphenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3684671
N-[(E)-(4-ethylphenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6889101
N-[(3-chlorophenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 3393712
3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4527834
methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 6005267
4-fluoro-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 679117
4-hydroxy-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6900167
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888331
N-[(3-phenylmethoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 950938
N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6167663
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 1351699

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 86771747) is 3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cc(-c2ccc3ccccc3c2)n[nH]1.
What is the InChIKey of 3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is BRJIBODLNGSLKG-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H22N4O2/c33-28(27-17-26(30-31-27)24-14-13-22-10-4-5-11-23(22)16-24)32-29-18-21-9-6-12-25(15-21)34-19-20-7-2-1-3-8-20/h1-18H,19H2,(H,30,31)(H,32,33)/b29-18+.
What are the key properties of 3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 86771747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).