11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H18F3N5O2S — CID 17038883

IUPAC11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CC4CC(C3)c3cccc(=O)n3C4)cs2)n1
InChIInChI=1S/C20H18F3N5O2S/c1-11-5-16(20(21,22)23)28(25-11)19-24-14(10-31-19)18(30)26-7-12-6-13(9-26)15-3-2-4-17(29)27(15)8-12/h2-5,10,12-13H,6-9H2,1H3
InChIKeyUWNXENSQSXNBRF-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.08
Rot. Bonds2

About 11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 17038883) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is 11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID17038883
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CC4CC(C3)c3cccc(=O)n3C4)cs2)n1
InChIInChI=1S/C20H18F3N5O2S/c1-11-5-16(20(21,22)23)28(25-11)19-24-14(10-31-19)18(30)26-7-12-6-13(9-26)15-3-2-4-17(29)27(15)8-12/h2-5,10,12-13H,6-9H2,1H3
InChIKeyUWNXENSQSXNBRF-UHFFFAOYSA-N
XLogP3.08
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 46968831
11-[2-[3-Tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 17038876
4-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)thiomorpholine
CID 118773027
4-methyl-1-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)-1,2,3,6-tetrahydropyridine
CID 119063578
[(4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
CID 168452069
2-[4-[2-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 67608548
(4-methylpiperazino){2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}methanone
CID 1477903
(4-benzylpiperazino){2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}methanone
CID 1481770
{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}(4-phenylpiperazino)methanone
CID 1487642
(3S*,4R*)-3-ethyl-4-methyl-1-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)piperidin-4-ol
CID 56758357
(1S,9R)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 92919003
(1R,9S)-11-[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 92919004

Frequently Asked Questions

What is the IUPAC name of 11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 17038883) is 11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CC4CC(C3)c3cccc(=O)n3C4)cs2)n1.
What is the InChIKey of 11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UWNXENSQSXNBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c1-11-5-16(20(21,22)23)28(25-11)19-24-14(10-31-19)18(30)26-7-12-6-13(9-26)15-3-2-4-17(29)27(15)8-12/h2-5,10,12-13H,6-9H2,1H3.
What are the key properties of 11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 449.46 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 17038883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).