[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone

C22H18BrN3O2 — CID 3791076

IUPAC[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
SMILESCOc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)c2cccnc2)cc1
InChIInChI=1S/C22H18BrN3O2/c1-28-19-10-6-16(7-11-19)21-13-20(15-4-8-18(23)9-5-15)25-26(21)22(27)17-3-2-12-24-14-17/h2-12,14,21H,13H2,1H3
InChIKeyRMGDBFVOOVAVQD-UHFFFAOYSA-N
MW436.31 g/mol
LogP4.84
Rot. Bonds4

About [5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone

[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone (PubChem CID 3791076) has the molecular formula C22H18BrN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is [5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
PubChem CID3791076
Molecular FormulaC22H18BrN3O2
Molecular Weight436.31 g/mol
Exact Mass435.06
IUPAC Name[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
SMILESCOc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)c2cccnc2)cc1
InChIInChI=1S/C22H18BrN3O2/c1-28-19-10-6-16(7-11-19)21-13-20(15-4-8-18(23)9-5-15)25-26(21)22(27)17-3-2-12-24-14-17/h2-12,14,21H,13H2,1H3
InChIKeyRMGDBFVOOVAVQD-UHFFFAOYSA-N
XLogP4.84
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(4-methoxybenzyl)nicotinamide
CID 629359
N'-[(E)-(5-bromo-2-methoxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 6868779
5,6-Bis(4-methoxyphenyl)-2-(pyridin-3-ylmethyl)pyridazin-3-one
CID 18369432
[3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-3-pyridinyl)methanone
CID 70694359
[3-(5-Bromo-1-methylindol-3-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 145981220
[5-(4-Bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
CID 3621358
[2-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 4074972
(3-(4-bromophenyl)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-3-yl)methanone
CID 4246771
[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl](pyridin-3-yl)methanone
CID 4550586
4-{(E)-[2-(pyridin-3-ylcarbonyl)hydrazinylidene]methyl}phenyl 3-bromobenzoate
CID 9598810
N'-[(2E)-1-(4-methoxyphenyl)propan-2-ylidene]pyridine-3-carbohydrazide
CID 9639924
N-(2-Bromobenzoyl)-N'-[(3,4-dimethoxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 50906050

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone (CID 3791076) is [5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone is COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)c2cccnc2)cc1.
What is the InChIKey of [5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The InChIKey is RMGDBFVOOVAVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2/c1-28-19-10-6-16(7-11-19)21-13-20(15-4-8-18(23)9-5-15)25-26(21)22(27)17-3-2-12-24-14-17/h2-12,14,21H,13H2,1H3.
What are the key properties of [5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone has a molecular weight of 436.31 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 3791076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).