7-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one;2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,5]naphthyridin-3-one

C32H23ClN8O2 — CID 158066985

IUPAC7-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one;2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,5]naphthyridin-3-one
SMILESCc1ccc(-n2[nH]c3c(cnc4cc(Cl)ncc43)c2=O)cc1.Cc1ccc(-n2[nH]c3c(cnc4cccnc43)c2=O)cc1
InChIInChI=1S/C16H11ClN4O.C16H12N4O/c1-9-2-4-10(5-3-9)21-16(22)12-8-18-13-6-14(17)19-7-11(13)15(12)20-21;1-10-4-6-11(7-5-10)20-16(21)12-9-18-13-3-2-8-17-15(13)14(12)19-20/h2-8,20H,1H3;2-9,19H,1H3
InChIKeyUJYAIUMNBXYSIA-UHFFFAOYSA-N
MW587.04 g/mol
LogP5.79
Rot. Bonds2

About 7-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one;2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,5]naphthyridin-3-one

7-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one;2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,5]naphthyridin-3-one (PubChem CID 158066985) has the molecular formula C32H23ClN8O2 and a molecular weight of 587.04 g/mol. Its IUPAC name is 7-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one;2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,5]naphthyridin-3-one.

Molecular Properties

Compound Name7-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one;2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,5]naphthyridin-3-one
PubChem CID158066985
Molecular FormulaC32H23ClN8O2
Molecular Weight587.04 g/mol
Exact Mass586.16
IUPAC Name7-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one;2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,5]naphthyridin-3-one
SMILESCc1ccc(-n2[nH]c3c(cnc4cc(Cl)ncc43)c2=O)cc1.Cc1ccc(-n2[nH]c3c(cnc4cccnc43)c2=O)cc1
InChIInChI=1S/C16H11ClN4O.C16H12N4O/c1-9-2-4-10(5-3-9)21-16(22)12-8-18-13-6-14(17)19-7-11(13)15(12)20-21;1-10-4-6-11(7-5-10)20-16(21)12-9-18-13-3-2-8-17-15(13)14(12)19-20/h2-8,20H,1H3;2-9,19H,1H3
InChIKeyUJYAIUMNBXYSIA-UHFFFAOYSA-N
XLogP5.79
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.04
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 13093668
4-(4-Chlorophenyl)-15-methyl-3,4,8,14,15-pentazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16),13-hexaen-5-one
CID 14809205
4-(4-Chlorophenyl)-12-methyl-3,4,8,12,13-pentazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,6,8,10,13,15-hexaen-5-one
CID 14809222
N-[5-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide
CID 162652620
2-(4-chlorophenyl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 108030
8-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 134508184
US10023557, Example 155
CID 124182379
4-(4-Chlorophenyl)-16-methyl-3,4,8,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaen-5-one
CID 44323064
2-(4-chlorophenyl)-3-oxo-N-(propan-2-yl)-2H,3H,5H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 49660861
2-(4-Chlorophenyl)-3-oxo-N-propyl-2H,3H,5H-pyrazolo[4,3-C]quinoline-8-carboxamide
CID 53132534
2-(4-chlorophenyl)-8-methyl-5H-pyrazolo[4,3-c]quinolin-3-one
CID 5273073
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[5-chloro-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280228

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one;2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,5]naphthyridin-3-one?
The IUPAC name of 7-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one;2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,5]naphthyridin-3-one (CID 158066985) is 7-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one;2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,5]naphthyridin-3-one.
What is the SMILES notation for 7-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one;2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,5]naphthyridin-3-one?
The canonical SMILES for 7-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one;2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,5]naphthyridin-3-one is Cc1ccc(-n2[nH]c3c(cnc4cc(Cl)ncc43)c2=O)cc1.Cc1ccc(-n2[nH]c3c(cnc4cccnc43)c2=O)cc1.
What is the InChIKey of 7-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one;2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,5]naphthyridin-3-one?
The InChIKey is UJYAIUMNBXYSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O.C16H12N4O/c1-9-2-4-10(5-3-9)21-16(22)12-8-18-13-6-14(17)19-7-11(13)15(12)20-21;1-10-4-6-11(7-5-10)20-16(21)12-9-18-13-3-2-8-17-15(13)14(12)19-20/h2-8,20H,1H3;2-9,19H,1H3.
What are the key properties of 7-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one;2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,5]naphthyridin-3-one?
7-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one;2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,5]naphthyridin-3-one has a molecular weight of 587.04 g/mol, XLogP of 5.79, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,6]naphthyridin-3-one;2-(4-methylphenyl)-1H-pyrazolo[4,3-c][1,5]naphthyridin-3-one is sourced from PubChem (CID 158066985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).