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

C22H18BrN3O2 — CID 4246771

IUPAC[5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
SMILESCOc1ccccc1C1CC(c2ccc(Br)cc2)=NN1C(=O)c1cccnc1
InChIInChI=1S/C22H18BrN3O2/c1-28-21-7-3-2-6-18(21)20-13-19(15-8-10-17(23)11-9-15)25-26(20)22(27)16-5-4-12-24-14-16/h2-12,14,20H,13H2,1H3
InChIKeyFRQIEXKCFLSKIF-UHFFFAOYSA-N
MW436.31 g/mol
LogP4.84
Rot. Bonds4

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

[5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone (PubChem CID 4246771) has the molecular formula C22H18BrN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is [5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
PubChem CID4246771
Molecular FormulaC22H18BrN3O2
Molecular Weight436.31 g/mol
Exact Mass435.06
IUPAC Name[5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
SMILESCOc1ccccc1C1CC(c2ccc(Br)cc2)=NN1C(=O)c1cccnc1
InChIInChI=1S/C22H18BrN3O2/c1-28-21-7-3-2-6-18(21)20-13-19(15-8-10-17(23)11-9-15)25-26(20)22(27)16-5-4-12-24-14-16/h2-12,14,20H,13H2,1H3
InChIKeyFRQIEXKCFLSKIF-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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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone (CID 4246771) is [5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone is COc1ccccc1C1CC(c2ccc(Br)cc2)=NN1C(=O)c1cccnc1.
What is the InChIKey of [5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
The InChIKey is FRQIEXKCFLSKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2/c1-28-21-7-3-2-6-18(21)20-13-19(15-8-10-17(23)11-9-15)25-26(20)22(27)16-5-4-12-24-14-16/h2-12,14,20H,13H2,1H3.
What are the key properties of [5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone?
[5-(4-bromophenyl)-3-(2-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-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 4246771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).