(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

C15H13FHfN3O3S- — CID 165135658

IUPAC(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
SMILESC[C-](F)[C@@]1(O)COCc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21.[Hf]
InChIInChI=1S/C15H13FN3O3S.Hf/c1-7(16)15(21)6-22-5-10-9-2-11(8-3-17-18-4-8)23-12(9)14(20)19-13(10)15;/h2-4,21H,5-6H2,1H3,(H,17,18)(H,19,20);/q-1;/t15-;/m0./s1
InChIKeySGYAJFWRWYFQAK-RSAXXLAASA-N
MW512.84 g/mol
LogP2.22
Rot. Bonds2

About (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

(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 (PubChem CID 165135658) has the molecular formula C15H13FHfN3O3S- and a molecular weight of 512.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165135658
Molecular FormulaC15H13FHfN3O3S-
Molecular Weight512.84 g/mol
Exact Mass514.01
IUPAC Name(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
SMILESC[C-](F)[C@@]1(O)COCc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21.[Hf]
InChIInChI=1S/C15H13FN3O3S.Hf/c1-7(16)15(21)6-22-5-10-9-2-11(8-3-17-18-4-8)23-12(9)14(20)19-13(10)15;/h2-4,21H,5-6H2,1H3,(H,17,18)(H,19,20);/q-1;/t15-;/m0./s1
InChIKeySGYAJFWRWYFQAK-RSAXXLAASA-N
XLogP2.22
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.84
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
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-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
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
(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
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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C-](F)[C@@]1(O)COCc2c1[nH]c(=O)c1sc(-c3cn[nH]c3)cc21.[Hf].
What is the InChIKey of (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?
The InChIKey is SGYAJFWRWYFQAK-RSAXXLAASA-N. The full InChI is InChI=1S/C15H13FN3O3S.Hf/c1-7(16)15(21)6-22-5-10-9-2-11(8-3-17-18-4-8)23-12(9)14(20)19-13(10)15;/h2-4,21H,5-6H2,1H3,(H,17,18)(H,19,20);/q-1;/t15-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 512.84 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165135658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).