3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one

C20H24N4O2S — CID 137160756

IUPAC3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCCC1(O)CCC(n2nc(-c3ccc(SN)cc3)c3c(=O)[nH]ccc32)CC1
InChIInChI=1S/C20H24N4O2S/c1-2-20(26)10-7-14(8-11-20)24-16-9-12-22-19(25)17(16)18(23-24)13-3-5-15(27-21)6-4-13/h3-6,9,12,14,26H,2,7-8,10-11,21H2,1H3,(H,22,25)
InChIKeyCYKDSJUKCOUSHO-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.61
Rot. Bonds4

About 3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one

3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 137160756) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID137160756
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCCC1(O)CCC(n2nc(-c3ccc(SN)cc3)c3c(=O)[nH]ccc32)CC1
InChIInChI=1S/C20H24N4O2S/c1-2-20(26)10-7-14(8-11-20)24-16-9-12-22-19(25)17(16)18(23-24)13-3-5-15(27-21)6-4-13/h3-6,9,12,14,26H,2,7-8,10-11,21H2,1H3,(H,22,25)
InChIKeyCYKDSJUKCOUSHO-UHFFFAOYSA-N
XLogP3.61
TPSA96.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one (CID 137160756) is 3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one is CCC1(O)CCC(n2nc(-c3ccc(SN)cc3)c3c(=O)[nH]ccc32)CC1.
What is the InChIKey of 3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is CYKDSJUKCOUSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-2-20(26)10-7-14(8-11-20)24-16-9-12-22-19(25)17(16)18(23-24)13-3-5-15(27-21)6-4-13/h3-6,9,12,14,26H,2,7-8,10-11,21H2,1H3,(H,22,25).
What are the key properties of 3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 384.51 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminosulfanylphenyl)-1-(4-ethyl-4-hydroxycyclohexyl)-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 137160756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).