3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine

C21H17BrFN3 — CID 171347794

IUPAC3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine
SMILESCc1nc(-c2ccc(F)cc2)ccc1C1=NNC(c2ccc(Br)cc2)C1
InChIInChI=1S/C21H17BrFN3/c1-13-18(10-11-19(24-13)14-4-8-17(23)9-5-14)21-12-20(25-26-21)15-2-6-16(22)7-3-15/h2-11,20,25H,12H2,1H3
InChIKeyNXZNNYRNPRJAAF-UHFFFAOYSA-N
MW410.29 g/mol
LogP5.40
Rot. Bonds3

About 3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine

3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine (PubChem CID 171347794) has the molecular formula C21H17BrFN3 and a molecular weight of 410.29 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine
PubChem CID171347794
Molecular FormulaC21H17BrFN3
Molecular Weight410.29 g/mol
Exact Mass409.06
IUPAC Name3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine
SMILESCc1nc(-c2ccc(F)cc2)ccc1C1=NNC(c2ccc(Br)cc2)C1
InChIInChI=1S/C21H17BrFN3/c1-13-18(10-11-19(24-13)14-4-8-17(23)9-5-14)21-12-20(25-26-21)15-2-6-16(22)7-3-15/h2-11,20,25H,12H2,1H3
InChIKeyNXZNNYRNPRJAAF-UHFFFAOYSA-N
XLogP5.40
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.29
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine?
The IUPAC name of 3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine (CID 171347794) is 3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine.
What is the SMILES notation for 3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine?
The canonical SMILES for 3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine is Cc1nc(-c2ccc(F)cc2)ccc1C1=NNC(c2ccc(Br)cc2)C1.
What is the InChIKey of 3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine?
The InChIKey is NXZNNYRNPRJAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3/c1-13-18(10-11-19(24-13)14-4-8-17(23)9-5-14)21-12-20(25-26-21)15-2-6-16(22)7-3-15/h2-11,20,25H,12H2,1H3.
What are the key properties of 3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine?
3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine has a molecular weight of 410.29 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-(4-fluorophenyl)-2-methylpyridine is sourced from PubChem (CID 171347794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).