5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one

C22H14Br2N2O — CID 14415387

IUPAC5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one
SMILESO=c1c(Br)cc(Br)cc2c(/C=C/c3ccccc3)nn(-c3ccccc3)c12
InChIInChI=1S/C22H14Br2N2O/c23-16-13-18-20(12-11-15-7-3-1-4-8-15)25-26(17-9-5-2-6-10-17)21(18)22(27)19(24)14-16/h1-14H/b12-11+
InChIKeyVKRWDIMFLJDHHQ-VAWYXSNFSA-N
MW482.18 g/mol
LogP6.08
Rot. Bonds3

About 5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one

5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one (PubChem CID 14415387) has the molecular formula C22H14Br2N2O and a molecular weight of 482.18 g/mol. Its IUPAC name is 5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one.

Molecular Properties

Compound Name5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one
PubChem CID14415387
Molecular FormulaC22H14Br2N2O
Molecular Weight482.18 g/mol
Exact Mass479.95
IUPAC Name5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one
SMILESO=c1c(Br)cc(Br)cc2c(/C=C/c3ccccc3)nn(-c3ccccc3)c12
InChIInChI=1S/C22H14Br2N2O/c23-16-13-18-20(12-11-15-7-3-1-4-8-15)25-26(17-9-5-2-6-10-17)21(18)22(27)19(24)14-16/h1-14H/b12-11+
InChIKeyVKRWDIMFLJDHHQ-VAWYXSNFSA-N
XLogP6.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.18
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
CID 44614639
3-[2-(4-bromophenyl)ethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one
CID 71966620
3-[2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
CID 3465421
3-[(E)-2-naphthalen-2-ylethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
CID 44614504
1-(4-bromophenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohepta[c]pyrazol-8-one
CID 4294571
4-(4-bromophenyl)-1-phenyl-3-[(E)-2-phenylethenyl]pyrazole-5-carbonitrile
CID 6029404
1,3-dibromo-5-(2-phenylethenyl)benzene
CID 74389715
3-[(E)-2-naphthalen-2-ylethenyl]-1-(4-nitrophenyl)cyclohepta[c]pyrazol-8-one
CID 44614505
5-bromo-1-(oxan-2-yl)-3-[(E)-2-phenylethenyl]indazole
CID 156792609
1-phenyl-3,5-bis[(E)-2-phenylethenyl]pyrazole
CID 11302502
2,3-bis[(E)-2-phenylethenyl]pyrazine
CID 15654808
1-methyl-5-phenyl-3-[(E)-2-phenylethenyl]indazole
CID 20816248

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one?
The IUPAC name of 5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one (CID 14415387) is 5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one.
What is the SMILES notation for 5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one?
The canonical SMILES for 5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one is O=c1c(Br)cc(Br)cc2c(/C=C/c3ccccc3)nn(-c3ccccc3)c12.
What is the InChIKey of 5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one?
The InChIKey is VKRWDIMFLJDHHQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H14Br2N2O/c23-16-13-18-20(12-11-15-7-3-1-4-8-15)25-26(17-9-5-2-6-10-17)21(18)22(27)19(24)14-16/h1-14H/b12-11+.
What are the key properties of 5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one?
5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one has a molecular weight of 482.18 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-1-phenyl-3-[(E)-2-phenylethenyl]cyclohepta[c]pyrazol-8-one is sourced from PubChem (CID 14415387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).