(4S)-3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C15H22N6O — CID 136713802

IUPAC(4S)-3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCn1ncnc1[C@H]1CC(=O)Nc2c1c(C(C)(C)C)nn2C
InChIInChI=1S/C15H22N6O/c1-6-21-13(16-8-17-21)9-7-10(22)18-14-11(9)12(15(2,3)4)19-20(14)5/h8-9H,6-7H2,1-5H3,(H,18,22)/t9-/m0/s1
InChIKeyALBMNMQLLXETAC-VIFPVBQESA-N
MW302.38 g/mol
LogP1.80
Rot. Bonds2

About (4S)-3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136713802) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is (4S)-3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136713802
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name(4S)-3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCn1ncnc1[C@H]1CC(=O)Nc2c1c(C(C)(C)C)nn2C
InChIInChI=1S/C15H22N6O/c1-6-21-13(16-8-17-21)9-7-10(22)18-14-11(9)12(15(2,3)4)19-20(14)5/h8-9H,6-7H2,1-5H3,(H,18,22)/t9-/m0/s1
InChIKeyALBMNMQLLXETAC-VIFPVBQESA-N
XLogP1.80
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136713802) is (4S)-3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CCn1ncnc1[C@H]1CC(=O)Nc2c1c(C(C)(C)C)nn2C.
What is the InChIKey of (4S)-3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is ALBMNMQLLXETAC-VIFPVBQESA-N. The full InChI is InChI=1S/C15H22N6O/c1-6-21-13(16-8-17-21)9-7-10(22)18-14-11(9)12(15(2,3)4)19-20(14)5/h8-9H,6-7H2,1-5H3,(H,18,22)/t9-/m0/s1.
What are the key properties of (4S)-3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 302.38 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-tert-butyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136713802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).