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

C14H12ClN3O2S — CID 165135600

IUPAC10-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
SMILESCC1(Cl)COCc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21
InChIInChI=1S/C14H12ClN3O2S/c1-14(15)6-20-5-9-8-2-10(7-3-16-17-4-7)21-11(8)13(19)18-12(9)14/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyNWKIPNZAYPUNBN-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.96
Rot. Bonds1

About 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

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 (PubChem CID 165135600) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID165135600
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name10-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
SMILESCC1(Cl)COCc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21
InChIInChI=1S/C14H12ClN3O2S/c1-14(15)6-20-5-9-8-2-10(7-3-16-17-4-7)21-11(8)13(19)18-12(9)14/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyNWKIPNZAYPUNBN-UHFFFAOYSA-N
XLogP2.96
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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-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
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-pyridazin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135646
(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
(10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135425
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(Cl)COCc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21.
What is the InChIKey of 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?
The InChIKey is NWKIPNZAYPUNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-14(15)6-20-5-9-8-2-10(7-3-16-17-4-7)21-11(8)13(19)18-12(9)14/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 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?
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 has a molecular weight of 321.79 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165135600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).