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

C17H21N3OS — CID 136899861

IUPAC(4S)-4-cyclohexyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1C[C@@H](C2CCCCC2)c2cnn(Cc3cccs3)c2N1
InChIInChI=1S/C17H21N3OS/c21-16-9-14(12-5-2-1-3-6-12)15-10-18-20(17(15)19-16)11-13-7-4-8-22-13/h4,7-8,10,12,14H,1-3,5-6,9,11H2,(H,19,21)/t14-/m0/s1
InChIKeyTVFPYVGWUMGCLW-AWEZNQCLSA-N
MW315.44 g/mol
LogP4.00
Rot. Bonds3

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

(4S)-4-cyclohexyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136899861) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (4S)-4-cyclohexyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-cyclohexyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136899861
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(4S)-4-cyclohexyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1C[C@@H](C2CCCCC2)c2cnn(Cc3cccs3)c2N1
InChIInChI=1S/C17H21N3OS/c21-16-9-14(12-5-2-1-3-6-12)15-10-18-20(17(15)19-16)11-13-7-4-8-22-13/h4,7-8,10,12,14H,1-3,5-6,9,11H2,(H,19,21)/t14-/m0/s1
InChIKeyTVFPYVGWUMGCLW-AWEZNQCLSA-N
XLogP4.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-cyclohexyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-cyclohexyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136899861) is (4S)-4-cyclohexyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-cyclohexyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-cyclohexyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1C[C@@H](C2CCCCC2)c2cnn(Cc3cccs3)c2N1.
What is the InChIKey of (4S)-4-cyclohexyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is TVFPYVGWUMGCLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3OS/c21-16-9-14(12-5-2-1-3-6-12)15-10-18-20(17(15)19-16)11-13-7-4-8-22-13/h4,7-8,10,12,14H,1-3,5-6,9,11H2,(H,19,21)/t14-/m0/s1.
What are the key properties of (4S)-4-cyclohexyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-cyclohexyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 315.44 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-cyclohexyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136899861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).