7-bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine

C22H18BrFN4O — CID 146662182

IUPAC7-bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
SMILESFc1ccccc1-c1nn(C2CCCCO2)cc1-c1ccc2ncc(Br)cc2n1
InChIInChI=1S/C22H18BrFN4O/c23-14-11-20-19(25-12-14)9-8-18(26-20)16-13-28(21-7-3-4-10-29-21)27-22(16)15-5-1-2-6-17(15)24/h1-2,5-6,8-9,11-13,21H,3-4,7,10H2
InChIKeyPAIBNTNIUCECBK-UHFFFAOYSA-N
MW453.32 g/mol
LogP5.76
Rot. Bonds3

About 7-bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine

7-bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine (PubChem CID 146662182) has the molecular formula C22H18BrFN4O and a molecular weight of 453.32 g/mol. Its IUPAC name is 7-bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine.

Molecular Properties

Compound Name7-bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
PubChem CID146662182
Molecular FormulaC22H18BrFN4O
Molecular Weight453.32 g/mol
Exact Mass452.06
IUPAC Name7-bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
SMILESFc1ccccc1-c1nn(C2CCCCO2)cc1-c1ccc2ncc(Br)cc2n1
InChIInChI=1S/C22H18BrFN4O/c23-14-11-20-19(25-12-14)9-8-18(26-20)16-13-28(21-7-3-4-10-29-21)27-22(16)15-5-1-2-6-17(15)24/h1-2,5-6,8-9,11-13,21H,3-4,7,10H2
InChIKeyPAIBNTNIUCECBK-UHFFFAOYSA-N
XLogP5.76
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.32
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
The IUPAC name of 7-bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine (CID 146662182) is 7-bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine.
What is the SMILES notation for 7-bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
The canonical SMILES for 7-bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine is Fc1ccccc1-c1nn(C2CCCCO2)cc1-c1ccc2ncc(Br)cc2n1.
What is the InChIKey of 7-bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
The InChIKey is PAIBNTNIUCECBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN4O/c23-14-11-20-19(25-12-14)9-8-18(26-20)16-13-28(21-7-3-4-10-29-21)27-22(16)15-5-1-2-6-17(15)24/h1-2,5-6,8-9,11-13,21H,3-4,7,10H2.
What are the key properties of 7-bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
7-bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine has a molecular weight of 453.32 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[3-(2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine is sourced from PubChem (CID 146662182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).