(5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

C22H17BrClN3O2 — CID 70681716

IUPAC(5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cncc(Br)c3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C22H17BrClN3O2/c1-29-19-8-4-14(5-9-19)20-11-21(15-2-6-18(24)7-3-15)27(26-20)22(28)16-10-17(23)13-25-12-16/h2-10,12-13,21H,11H2,1H3
InChIKeyMOWKRALALNVUOP-UHFFFAOYSA-N
MW470.75 g/mol
LogP5.50
Rot. Bonds4

About (5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

(5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 70681716) has the molecular formula C22H17BrClN3O2 and a molecular weight of 470.75 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID70681716
Molecular FormulaC22H17BrClN3O2
Molecular Weight470.75 g/mol
Exact Mass469.02
IUPAC Name(5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cncc(Br)c3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C22H17BrClN3O2/c1-29-19-8-4-14(5-9-19)20-11-21(15-2-6-18(24)7-3-15)27(26-20)22(28)16-10-17(23)13-25-12-16/h2-10,12-13,21H,11H2,1H3
InChIKeyMOWKRALALNVUOP-UHFFFAOYSA-N
XLogP5.50
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 70681716) is (5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is COc1ccc(C2=NN(C(=O)c3cncc(Br)c3)C(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is MOWKRALALNVUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3O2/c1-29-19-8-4-14(5-9-19)20-11-21(15-2-6-18(24)7-3-15)27(26-20)22(28)16-10-17(23)13-25-12-16/h2-10,12-13,21H,11H2,1H3.
What are the key properties of (5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
(5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 470.75 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 70681716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).