3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile

C22H14ClN5O3 — CID 71519394

IUPAC3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
SMILESCOc1ccc2nc(Cl)c(C3C(C#N)=C(N)n4c(=O)c5ccccc5c(=O)n43)cc2c1
InChIInChI=1S/C22H14ClN5O3/c1-31-12-6-7-17-11(8-12)9-15(19(23)26-17)18-16(10-24)20(25)28-22(30)14-5-3-2-4-13(14)21(29)27(18)28/h2-9,18H,25H2,1H3
InChIKeyRDQJDCDXWSBVNZ-UHFFFAOYSA-N
MW431.84 g/mol
LogP2.63
Rot. Bonds2

About 3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile

3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile (PubChem CID 71519394) has the molecular formula C22H14ClN5O3 and a molecular weight of 431.84 g/mol. Its IUPAC name is 3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
PubChem CID71519394
Molecular FormulaC22H14ClN5O3
Molecular Weight431.84 g/mol
Exact Mass431.08
IUPAC Name3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
SMILESCOc1ccc2nc(Cl)c(C3C(C#N)=C(N)n4c(=O)c5ccccc5c(=O)n43)cc2c1
InChIInChI=1S/C22H14ClN5O3/c1-31-12-6-7-17-11(8-12)9-15(19(23)26-17)18-16(10-24)20(25)28-22(30)14-5-3-2-4-13(14)21(29)27(18)28/h2-9,18H,25H2,1H3
InChIKeyRDQJDCDXWSBVNZ-UHFFFAOYSA-N
XLogP2.63
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-1-(2,6-dichloroquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 71519538
(4S)-2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 1130171
ethyl (4R)-6-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1130175
3-amino-5,10-dioxo-1-(1H-pyrazol-5-yl)-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
CID 168655085
3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
CID 146036378
methyl 3-amino-1-(4-methoxyphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 146036432
3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
CID 134959251
2-amino-4-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 56679787
1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate
CID 166706707
2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3167679
2-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-6-phenylsulfanylpyridine-3,5-dicarbonitrile
CID 71597146
(4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1130181

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile?
The IUPAC name of 3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile (CID 71519394) is 3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile.
What is the SMILES notation for 3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile?
The canonical SMILES for 3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile is COc1ccc2nc(Cl)c(C3C(C#N)=C(N)n4c(=O)c5ccccc5c(=O)n43)cc2c1.
What is the InChIKey of 3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile?
The InChIKey is RDQJDCDXWSBVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN5O3/c1-31-12-6-7-17-11(8-12)9-15(19(23)26-17)18-16(10-24)20(25)28-22(30)14-5-3-2-4-13(14)21(29)27(18)28/h2-9,18H,25H2,1H3.
What are the key properties of 3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile?
3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile has a molecular weight of 431.84 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile is sourced from PubChem (CID 71519394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).