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

C21H16BrF2N3 — CID 171354679

IUPAC6-(4-bromophenyl)-3-[5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methylpyridine
SMILESCc1nc(-c2ccc(Br)cc2)ccc1C1=NNC(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H16BrF2N3/c1-12-18(6-7-19(25-12)13-2-4-15(22)5-3-13)21-11-20(26-27-21)14-8-16(23)10-17(24)9-14/h2-10,20,26H,11H2,1H3
InChIKeyQDEVFGVTVKFBIH-UHFFFAOYSA-N
MW428.28 g/mol
LogP5.54
Rot. Bonds3

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

6-(4-bromophenyl)-3-[5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methylpyridine (PubChem CID 171354679) has the molecular formula C21H16BrF2N3 and a molecular weight of 428.28 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-[5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methylpyridine.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-[5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methylpyridine
PubChem CID171354679
Molecular FormulaC21H16BrF2N3
Molecular Weight428.28 g/mol
Exact Mass427.05
IUPAC Name6-(4-bromophenyl)-3-[5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methylpyridine
SMILESCc1nc(-c2ccc(Br)cc2)ccc1C1=NNC(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H16BrF2N3/c1-12-18(6-7-19(25-12)13-2-4-15(22)5-3-13)21-11-20(26-27-21)14-8-16(23)10-17(24)9-14/h2-10,20,26H,11H2,1H3
InChIKeyQDEVFGVTVKFBIH-UHFFFAOYSA-N
XLogP5.54
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.28
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-[5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methylpyridine?
The IUPAC name of 6-(4-bromophenyl)-3-[5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methylpyridine (CID 171354679) is 6-(4-bromophenyl)-3-[5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methylpyridine.
What is the SMILES notation for 6-(4-bromophenyl)-3-[5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methylpyridine?
The canonical SMILES for 6-(4-bromophenyl)-3-[5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methylpyridine is Cc1nc(-c2ccc(Br)cc2)ccc1C1=NNC(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 6-(4-bromophenyl)-3-[5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methylpyridine?
The InChIKey is QDEVFGVTVKFBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF2N3/c1-12-18(6-7-19(25-12)13-2-4-15(22)5-3-13)21-11-20(26-27-21)14-8-16(23)10-17(24)9-14/h2-10,20,26H,11H2,1H3.
What are the key properties of 6-(4-bromophenyl)-3-[5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methylpyridine?
6-(4-bromophenyl)-3-[5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methylpyridine has a molecular weight of 428.28 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-[5-(3,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-methylpyridine is sourced from PubChem (CID 171354679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).