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

C19H16F3N5O2 — CID 135940781

IUPAC(4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(-n2nc(C)c3c2NC(=O)C[C@H]3c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C19H16F3N5O2/c1-10-17-13(11-3-5-12(6-4-11)19(20,21)22)9-15(28)23-18(17)27(26-10)14-7-8-16(29-2)25-24-14/h3-8,13H,9H2,1-2H3,(H,23,28)/t13-/m0/s1
InChIKeyULZSQGIDOKRHDM-ZDUSSCGKSA-N
MW403.36 g/mol
LogP3.47
Rot. Bonds3

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

(4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135940781) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135940781
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name(4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(-n2nc(C)c3c2NC(=O)C[C@H]3c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C19H16F3N5O2/c1-10-17-13(11-3-5-12(6-4-11)19(20,21)22)9-15(28)23-18(17)27(26-10)14-7-8-16(29-2)25-24-14/h3-8,13H,9H2,1-2H3,(H,23,28)/t13-/m0/s1
InChIKeyULZSQGIDOKRHDM-ZDUSSCGKSA-N
XLogP3.47
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-(4-bromophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135940941
(4R)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135882730
4-(3-hydroxyphenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655216
4-(2-bromophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655418
(4S)-4-(2-chloro-6-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135882865
4-(2-chloro-6-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655364
(4S)-1-(6-chloropyridazin-3-yl)-4-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135930844
(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
(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
1-(6-chloropyridazin-3-yl)-3-methyl-4-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655054
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893108
(4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-(2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135953718

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135940781) is (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc(-n2nc(C)c3c2NC(=O)C[C@H]3c2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is ULZSQGIDOKRHDM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c1-10-17-13(11-3-5-12(6-4-11)19(20,21)22)9-15(28)23-18(17)27(26-10)14-7-8-16(29-2)25-24-14/h3-8,13H,9H2,1-2H3,(H,23,28)/t13-/m0/s1.
What are the key properties of (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 403.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135940781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).