(4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C20H17N7O — CID 136713773

IUPAC(4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1C[C@@H](c2ccc(-n3cncn3)cc2)c2cnn(Cc3ccncc3)c2N1
InChIInChI=1S/C20H17N7O/c28-19-9-17(15-1-3-16(4-2-15)27-13-22-12-24-27)18-10-23-26(20(18)25-19)11-14-5-7-21-8-6-14/h1-8,10,12-13,17H,9,11H2,(H,25,28)/t17-/m0/s1
InChIKeyPHUHQHPAKOKGGH-KRWDZBQOSA-N
MW371.40 g/mol
LogP2.38
Rot. Bonds4

About (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136713773) has the molecular formula C20H17N7O and a molecular weight of 371.40 g/mol. Its IUPAC name is (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136713773
Molecular FormulaC20H17N7O
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Name(4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1C[C@@H](c2ccc(-n3cncn3)cc2)c2cnn(Cc3ccncc3)c2N1
InChIInChI=1S/C20H17N7O/c28-19-9-17(15-1-3-16(4-2-15)27-13-22-12-24-27)18-10-23-26(20(18)25-19)11-14-5-7-21-8-6-14/h1-8,10,12-13,17H,9,11H2,(H,25,28)/t17-/m0/s1
InChIKeyPHUHQHPAKOKGGH-KRWDZBQOSA-N
XLogP2.38
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-4-[2-(ethylamino)pyrimidin-5-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136698029
4-[1-[(4-chlorophenyl)methyl]-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135632410
(4R)-4-[4-[(dimethylamino)methyl]thiophen-2-yl]-1-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136820698
(4S)-4-phenyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899685
2-(1-benzyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
CID 170502552
(4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135894036
1-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655913
(4R)-1-(furan-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899610
4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135634206
(4R)-4-(2-propylsulfanylpyrimidin-5-yl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136820565
1-(cyclopropylmethyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 169416644
(4S)-4-(4-ethylphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136789569

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136713773) is (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1C[C@@H](c2ccc(-n3cncn3)cc2)c2cnn(Cc3ccncc3)c2N1.
What is the InChIKey of (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is PHUHQHPAKOKGGH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17N7O/c28-19-9-17(15-1-3-16(4-2-15)27-13-22-12-24-27)18-10-23-26(20(18)25-19)11-14-5-7-21-8-6-14/h1-8,10,12-13,17H,9,11H2,(H,25,28)/t17-/m0/s1.
What are the key properties of (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 371.40 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(pyridin-4-ylmethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136713773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).