3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one

C26H17N3O3 — CID 44614505

IUPAC3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one
SMILESO=c1ccccc2c(/C=C/c3ccc4ccccc4c3)nn(-c3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C26H17N3O3/c30-25-8-4-3-7-23-24(16-10-18-9-11-19-5-1-2-6-20(19)17-18)27-28(26(23)25)21-12-14-22(15-13-21)29(31)32/h1-17H/b16-10+
InChIKeySZLFNUPXFSRYIP-MHWRWJLKSA-N
MW419.44 g/mol
LogP5.62
Rot. Bonds4

About 3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one

3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one (PubChem CID 44614505) has the molecular formula C26H17N3O3 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one.

Molecular Properties

Compound Name3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one
PubChem CID44614505
Molecular FormulaC26H17N3O3
Molecular Weight419.44 g/mol
Exact Mass419.13
IUPAC Name3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one
SMILESO=c1ccccc2c(/C=C/c3ccc4ccccc4c3)nn(-c3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C26H17N3O3/c30-25-8-4-3-7-23-24(16-10-18-9-11-19-5-1-2-6-20(19)17-18)27-28(26(23)25)21-12-14-22(15-13-21)29(31)32/h1-17H/b16-10+
InChIKeySZLFNUPXFSRYIP-MHWRWJLKSA-N
XLogP5.62
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
CID 44614504
3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one
CID 71966620
7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
CID 44614639
3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
CID 3465421
2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]naphthalene
CID 9036194
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3628212
2-[5-[(E)-2-(4-nitrophenyl)ethenyl]-1-phenylpyrazol-3-yl]phenol
CID 135495141
9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034
4-naphthalen-2-yl-3-(4-nitrophenyl)triazolo[4,5-c]quinoline
CID 15867137
1-[2-(4-methoxyphenyl)ethenyl]-3-[2-(4-nitrophenyl)ethenyl]benzene
CID 67928044
N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline
CID 4505951
2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-benzo[g]quinazolin-4-one
CID 135470796

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one?
The IUPAC name of 3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one (CID 44614505) is 3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one.
What is the SMILES notation for 3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one?
The canonical SMILES for 3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one is O=c1ccccc2c(/C=C/c3ccc4ccccc4c3)nn(-c3ccc([N+](=O)[O-])cc3)c12.
What is the InChIKey of 3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one?
The InChIKey is SZLFNUPXFSRYIP-MHWRWJLKSA-N. The full InChI is InChI=1S/C26H17N3O3/c30-25-8-4-3-7-23-24(16-10-18-9-11-19-5-1-2-6-20(19)17-18)27-28(26(23)25)21-12-14-22(15-13-21)29(31)32/h1-17H/b16-10+.
What are the key properties of 3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one?
3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one has a molecular weight of 419.44 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one is sourced from PubChem (CID 44614505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).