[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

C22H16Br2N2O — CID 3098588

IUPAC[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(c2ccc(Br)cc2)CC1c1ccc(Br)cc1
InChIInChI=1S/C22H16Br2N2O/c23-18-10-6-15(7-11-18)20-14-21(16-8-12-19(24)13-9-16)26(25-20)22(27)17-4-2-1-3-5-17/h1-13,21H,14H2
InChIKeyPEABRZQMSMBRPV-UHFFFAOYSA-N
MW484.19 g/mol
LogP6.20
Rot. Bonds3

About [3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 3098588) has the molecular formula C22H16Br2N2O and a molecular weight of 484.19 g/mol. Its IUPAC name is [3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID3098588
Molecular FormulaC22H16Br2N2O
Molecular Weight484.19 g/mol
Exact Mass481.96
IUPAC Name[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(c2ccc(Br)cc2)CC1c1ccc(Br)cc1
InChIInChI=1S/C22H16Br2N2O/c23-18-10-6-15(7-11-18)20-14-21(16-8-12-19(24)13-9-16)26(25-20)22(27)17-4-2-1-3-5-17/h1-13,21H,14H2
InChIKeyPEABRZQMSMBRPV-UHFFFAOYSA-N
XLogP6.20
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.19
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1399287
(4-bromophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7233080
[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157
[(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1039127
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
1-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 41070766
[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761
[(3R)-3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
CID 136822559
[(3S)-3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
CID 136822558
(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 41299694
(4-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 40971632
(2-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone
CID 98144329

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 3098588) is [3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1N=C(c2ccc(Br)cc2)CC1c1ccc(Br)cc1.
What is the InChIKey of [3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is PEABRZQMSMBRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2N2O/c23-18-10-6-15(7-11-18)20-14-21(16-8-12-19(24)13-9-16)26(25-20)22(27)17-4-2-1-3-5-17/h1-13,21H,14H2.
What are the key properties of [3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 484.19 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 3098588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).