(4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C18H15ClFN5O2 — CID 135940875

IUPAC(4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(-n2nc(C)c3c2NC(=O)C[C@@H]3c2cc(Cl)ccc2F)nn1
InChIInChI=1S/C18H15ClFN5O2/c1-9-17-12(11-7-10(19)3-4-13(11)20)8-15(26)21-18(17)25(24-9)14-5-6-16(27-2)23-22-14/h3-7,12H,8H2,1-2H3,(H,21,26)/t12-/m1/s1
InChIKeyPSTVATXFPCBEIA-GFCCVEGCSA-N
MW387.80 g/mol
LogP3.25
Rot. Bonds3

About (4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135940875) has the molecular formula C18H15ClFN5O2 and a molecular weight of 387.80 g/mol. Its IUPAC name is (4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135940875
Molecular FormulaC18H15ClFN5O2
Molecular Weight387.80 g/mol
Exact Mass387.09
IUPAC Name(4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(-n2nc(C)c3c2NC(=O)C[C@@H]3c2cc(Cl)ccc2F)nn1
InChIInChI=1S/C18H15ClFN5O2/c1-9-17-12(11-7-10(19)3-4-13(11)20)8-15(26)21-18(17)25(24-9)14-5-6-16(27-2)23-22-14/h3-7,12H,8H2,1-2H3,(H,21,26)/t12-/m1/s1
InChIKeyPSTVATXFPCBEIA-GFCCVEGCSA-N
XLogP3.25
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135940875) is (4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc(-n2nc(C)c3c2NC(=O)C[C@@H]3c2cc(Cl)ccc2F)nn1.
What is the InChIKey of (4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is PSTVATXFPCBEIA-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H15ClFN5O2/c1-9-17-12(11-7-10(19)3-4-13(11)20)8-15(26)21-18(17)25(24-9)14-5-6-16(27-2)23-22-14/h3-7,12H,8H2,1-2H3,(H,21,26)/t12-/m1/s1.
What are the key properties of (4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 387.80 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-chloro-2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135940875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).