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

C18H27N5O — CID 136882270

IUPAC(4S)-3-tert-butyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cc(C)n(CC[C@H]2CC(=O)Nc3c2c(C(C)(C)C)nn3C)n1
InChIInChI=1S/C18H27N5O/c1-11-9-12(2)23(20-11)8-7-13-10-14(24)19-17-15(13)16(18(3,4)5)21-22(17)6/h9,13H,7-8,10H2,1-6H3,(H,19,24)/t13-/m0/s1
InChIKeyWUEZMLAEFKSWRH-ZDUSSCGKSA-N
MW329.45 g/mol
LogP3.05
Rot. Bonds3

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

(4S)-3-tert-butyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136882270) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is (4S)-3-tert-butyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-3-tert-butyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136882270
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name(4S)-3-tert-butyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cc(C)n(CC[C@H]2CC(=O)Nc3c2c(C(C)(C)C)nn3C)n1
InChIInChI=1S/C18H27N5O/c1-11-9-12(2)23(20-11)8-7-13-10-14(24)19-17-15(13)16(18(3,4)5)21-22(17)6/h9,13H,7-8,10H2,1-6H3,(H,19,24)/t13-/m0/s1
InChIKeyWUEZMLAEFKSWRH-ZDUSSCGKSA-N
XLogP3.05
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-tert-butyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-3-tert-butyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136882270) is (4S)-3-tert-butyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-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-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-3-tert-butyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1cc(C)n(CC[C@H]2CC(=O)Nc3c2c(C(C)(C)C)nn3C)n1.
What is the InChIKey of (4S)-3-tert-butyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is WUEZMLAEFKSWRH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N5O/c1-11-9-12(2)23(20-11)8-7-13-10-14(24)19-17-15(13)16(18(3,4)5)21-22(17)6/h9,13H,7-8,10H2,1-6H3,(H,19,24)/t13-/m0/s1.
What are the key properties of (4S)-3-tert-butyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-3-tert-butyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 329.45 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-tert-butyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136882270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).