1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C21H18ClN5O3 — CID 135654838

IUPAC1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESC#CCOc1cc(C2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)ccc1OC
InChIInChI=1S/C21H18ClN5O3/c1-4-9-30-16-10-13(5-6-15(16)29-3)14-11-19(28)23-21-20(14)12(2)26-27(21)18-8-7-17(22)24-25-18/h1,5-8,10,14H,9,11H2,2-3H3,(H,23,28)
InChIKeyJIIXLEDQKJJVDU-UHFFFAOYSA-N
MW423.86 g/mol
LogP3.12
Rot. Bonds5

About 1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135654838) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is 1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135654838
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESC#CCOc1cc(C2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)ccc1OC
InChIInChI=1S/C21H18ClN5O3/c1-4-9-30-16-10-13(5-6-15(16)29-3)14-11-19(28)23-21-20(14)12(2)26-27(21)18-8-7-17(22)24-25-18/h1,5-8,10,14H,9,11H2,2-3H3,(H,23,28)
InChIKeyJIIXLEDQKJJVDU-UHFFFAOYSA-N
XLogP3.12
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(6-chloropyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655976
(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135930877
(4S)-1-(6-chloropyridazin-3-yl)-4-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135930844
1-(6-chloropyridazin-3-yl)-4-(2-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655040
(4S)-4-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135953587
4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135876823
(4S)-1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888194
1-(6-chloropyridazin-3-yl)-3-methyl-4-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655054
(4R)-1-(6-chloropyridazin-3-yl)-3-methyl-4-pyridin-4-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135878821
4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634897
(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871233
1-(6-chloropyridazin-3-yl)-3-methyl-4-(4-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655030

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135654838) is 1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C#CCOc1cc(C2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)ccc1OC.
What is the InChIKey of 1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is JIIXLEDQKJJVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-4-9-30-16-10-13(5-6-15(16)29-3)14-11-19(28)23-21-20(14)12(2)26-27(21)18-8-7-17(22)24-25-18/h1,5-8,10,14H,9,11H2,2-3H3,(H,23,28).
What are the key properties of 1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 423.86 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropyridazin-3-yl)-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135654838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).