6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

C18H17ClN6O2 — CID 134438612

IUPAC6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)cccc1-c1ccn(C)n1
InChIInChI=1S/C18H17ClN6O2/c1-24-8-7-11(22-24)10-5-4-6-12(16(10)27-3)20-13-9-14(19)21-17-15(13)18(26)25(2)23-17/h4-9H,1-3H3,(H2,20,21,23)
InChIKeyDJOGCJQJZAEIFL-UHFFFAOYSA-N
MW384.83 g/mol
LogP3.07
Rot. Bonds4

About 6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438612) has the molecular formula C18H17ClN6O2 and a molecular weight of 384.83 g/mol. Its IUPAC name is 6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID134438612
Molecular FormulaC18H17ClN6O2
Molecular Weight384.83 g/mol
Exact Mass384.11
IUPAC Name6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)cccc1-c1ccn(C)n1
InChIInChI=1S/C18H17ClN6O2/c1-24-8-7-11(22-24)10-5-4-6-12(16(10)27-3)20-13-9-14(19)21-17-15(13)18(26)25(2)23-17/h4-9H,1-3H3,(H2,20,21,23)
InChIKeyDJOGCJQJZAEIFL-UHFFFAOYSA-N
XLogP3.07
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.83
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 142329790
N-[4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 134438611
6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane
CID 142329931
N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide
CID 166647458
5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine
CID 142334530
5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1,2-dihydroimidazo[4,5-b]pyridin-7-amine;ethane
CID 142334529
4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438497
4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438526
6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438529
2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
CID 163567456
6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
CID 166647439
6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163850301

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438612) is 6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)cccc1-c1ccn(C)n1.
What is the InChIKey of 6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is DJOGCJQJZAEIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O2/c1-24-8-7-11(22-24)10-5-4-6-12(16(10)27-3)20-13-9-14(19)21-17-15(13)18(26)25(2)23-17/h4-9H,1-3H3,(H2,20,21,23).
What are the key properties of 6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 384.83 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).