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

C23H20BrN3O3 — CID 3621358

IUPAC[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
SMILESCOc1cccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)c2ccncc2)c1OC
InChIInChI=1S/C23H20BrN3O3/c1-29-21-5-3-4-18(22(21)30-2)20-14-19(15-6-8-17(24)9-7-15)26-27(20)23(28)16-10-12-25-13-11-16/h3-13,20H,14H2,1-2H3
InChIKeyUXQWRZQIPFYXOO-UHFFFAOYSA-N
MW466.34 g/mol
LogP4.85
Rot. Bonds5

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

[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone (PubChem CID 3621358) has the molecular formula C23H20BrN3O3 and a molecular weight of 466.34 g/mol. Its IUPAC name is [5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
PubChem CID3621358
Molecular FormulaC23H20BrN3O3
Molecular Weight466.34 g/mol
Exact Mass465.07
IUPAC Name[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
SMILESCOc1cccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)c2ccncc2)c1OC
InChIInChI=1S/C23H20BrN3O3/c1-29-21-5-3-4-18(22(21)30-2)20-14-19(15-6-8-17(24)9-7-15)26-27(20)23(28)16-10-12-25-13-11-16/h3-13,20H,14H2,1-2H3
InChIKeyUXQWRZQIPFYXOO-UHFFFAOYSA-N
XLogP4.85
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone (CID 3621358) is [5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone is COc1cccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)c2ccncc2)c1OC.
What is the InChIKey of [5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The InChIKey is UXQWRZQIPFYXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3/c1-29-21-5-3-4-18(22(21)30-2)20-14-19(15-6-8-17(24)9-7-15)26-27(20)23(28)16-10-12-25-13-11-16/h3-13,20H,14H2,1-2H3.
What are the key properties of [5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone has a molecular weight of 466.34 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 3621358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).