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

C22H18BrClN4O — CID 146662281

IUPAC7-bromo-2-[3-(3-chlorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
SMILESClc1cccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)c1
InChIInChI=1S/C22H18BrClN4O/c23-15-11-20-19(25-12-15)8-7-18(26-20)17-13-28(21-6-1-2-9-29-21)27-22(17)14-4-3-5-16(24)10-14/h3-5,7-8,10-13,21H,1-2,6,9H2
InChIKeyHTUHPKLUMOKGHD-UHFFFAOYSA-N
MW469.77 g/mol
LogP6.28
Rot. Bonds3

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

7-bromo-2-[3-(3-chlorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine (PubChem CID 146662281) has the molecular formula C22H18BrClN4O and a molecular weight of 469.77 g/mol. Its IUPAC name is 7-bromo-2-[3-(3-chlorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine.

Molecular Properties

Compound Name7-bromo-2-[3-(3-chlorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
PubChem CID146662281
Molecular FormulaC22H18BrClN4O
Molecular Weight469.77 g/mol
Exact Mass468.04
IUPAC Name7-bromo-2-[3-(3-chlorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
SMILESClc1cccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)c1
InChIInChI=1S/C22H18BrClN4O/c23-15-11-20-19(25-12-15)8-7-18(26-20)17-13-28(21-6-1-2-9-29-21)27-22(17)14-4-3-5-16(24)10-14/h3-5,7-8,10-13,21H,1-2,6,9H2
InChIKeyHTUHPKLUMOKGHD-UHFFFAOYSA-N
XLogP6.28
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.77
LogP ≤ 56.28
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-(3-chlorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
The IUPAC name of 7-bromo-2-[3-(3-chlorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine (CID 146662281) is 7-bromo-2-[3-(3-chlorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine.
What is the SMILES notation for 7-bromo-2-[3-(3-chlorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
The canonical SMILES for 7-bromo-2-[3-(3-chlorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine is Clc1cccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)c1.
What is the InChIKey of 7-bromo-2-[3-(3-chlorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
The InChIKey is HTUHPKLUMOKGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN4O/c23-15-11-20-19(25-12-15)8-7-18(26-20)17-13-28(21-6-1-2-9-29-21)27-22(17)14-4-3-5-16(24)10-14/h3-5,7-8,10-13,21H,1-2,6,9H2.
What are the key properties of 7-bromo-2-[3-(3-chlorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
7-bromo-2-[3-(3-chlorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine has a molecular weight of 469.77 g/mol, XLogP of 6.28, 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-(3-chlorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine is sourced from PubChem (CID 146662281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).