10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one

C18H19N3O3S — CID 165135685

IUPAC10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESO=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)COCC2(O)C1CCCC1
InChIInChI=1S/C18H19N3O3S/c22-17-15-12(5-14(25-15)10-6-19-20-7-10)13-8-24-9-18(23,16(13)21-17)11-3-1-2-4-11/h5-7,11,23H,1-4,8-9H2,(H,19,20)(H,21,22)
InChIKeyLCUZDFMKZRBCSS-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.89
Rot. Bonds2

About 10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one

10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (PubChem CID 165135685) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one.

Molecular Properties

Compound Name10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
PubChem CID165135685
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESO=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)COCC2(O)C1CCCC1
InChIInChI=1S/C18H19N3O3S/c22-17-15-12(5-14(25-15)10-6-19-20-7-10)13-8-24-9-18(23,16(13)21-17)11-3-1-2-4-11/h5-7,11,23H,1-4,8-9H2,(H,19,20)(H,21,22)
InChIKeyLCUZDFMKZRBCSS-UHFFFAOYSA-N
XLogP2.89
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10R)-10-tert-butyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135765
(10S)-10-(1-fluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one;hafnium
CID 165135658
10-chloro-10-methyl-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135600
10-amino-10-methyl-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135474
8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135673
6-methyl-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135663
2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135617
(10S)-10-tert-butyl-10-hydroxy-4-pyridin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135545
4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-10-propan-2-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135735
13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135423
10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135639
9-(2-hydroxypropan-2-yl)-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
CID 170348372

Frequently Asked Questions

What is the IUPAC name of 10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The IUPAC name of 10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (CID 165135685) is 10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one.
What is the SMILES notation for 10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The canonical SMILES for 10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one is O=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)COCC2(O)C1CCCC1.
What is the InChIKey of 10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The InChIKey is LCUZDFMKZRBCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c22-17-15-12(5-14(25-15)10-6-19-20-7-10)13-8-24-9-18(23,16(13)21-17)11-3-1-2-4-11/h5-7,11,23H,1-4,8-9H2,(H,19,20)(H,21,22).
What are the key properties of 10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one has a molecular weight of 357.44 g/mol, XLogP of 2.89, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one is sourced from PubChem (CID 165135685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).