1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone

C17H14BrClN4O — CID 59490349

IUPAC1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone
SMILESO=C(C(Cl)c1ccccc1)N1CCc2c(cnc3n[nH]c(Br)c23)C1
InChIInChI=1S/C17H14BrClN4O/c18-15-13-12-6-7-23(9-11(12)8-20-16(13)22-21-15)17(24)14(19)10-4-2-1-3-5-10/h1-5,8,14H,6-7,9H2,(H,20,21,22)
InChIKeyGHANZGHGXLKIJB-UHFFFAOYSA-N
MW405.68 g/mol
LogP3.59
Rot. Bonds2

About 1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone

1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone (PubChem CID 59490349) has the molecular formula C17H14BrClN4O and a molecular weight of 405.68 g/mol. Its IUPAC name is 1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone.

Molecular Properties

Compound Name1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone
PubChem CID59490349
Molecular FormulaC17H14BrClN4O
Molecular Weight405.68 g/mol
Exact Mass404.00
IUPAC Name1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone
SMILESO=C(C(Cl)c1ccccc1)N1CCc2c(cnc3n[nH]c(Br)c23)C1
InChIInChI=1S/C17H14BrClN4O/c18-15-13-12-6-7-23(9-11(12)8-20-16(13)22-21-15)17(24)14(19)10-4-2-1-3-5-10/h1-5,8,14H,6-7,9H2,(H,20,21,22)
InChIKeyGHANZGHGXLKIJB-UHFFFAOYSA-N
XLogP3.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.68
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(1-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-phenylethanone
CID 90909155
(2S)-2-amino-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone
CID 46836698
1-(1-pentan-2-yl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-phenyl-2-piperazin-1-ylethanone
CID 91186564
2-phenyl-2-piperazin-1-yl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone
CID 59490810
5-hydroxy-2-phenyl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)pentan-1-one
CID 91366579
N,N,1-trimethyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide
CID 91154935
N-phenyl-1-(1,2,3,6-tetrahydropyridin-4-yl)-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide
CID 46836776
N-phenyl-1-(1,2,3,6-tetrahydropyridin-1-ium-4-yl)-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide
CID 59490834
6-[(2S)-2-chloro-2-phenylacetyl]-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135816460
2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 3509836
(2R)-2-amino-1-(3-benzhydryl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 56759223
2-amino-2-(4-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 167814571

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone?
The IUPAC name of 1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone (CID 59490349) is 1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone.
What is the SMILES notation for 1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone?
The canonical SMILES for 1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone is O=C(C(Cl)c1ccccc1)N1CCc2c(cnc3n[nH]c(Br)c23)C1.
What is the InChIKey of 1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone?
The InChIKey is GHANZGHGXLKIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4O/c18-15-13-12-6-7-23(9-11(12)8-20-16(13)22-21-15)17(24)14(19)10-4-2-1-3-5-10/h1-5,8,14H,6-7,9H2,(H,20,21,22).
What are the key properties of 1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone?
1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone has a molecular weight of 405.68 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)-2-chloro-2-phenylethanone is sourced from PubChem (CID 59490349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).