ethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate

C15H21F2N3O2S2 — CID 162721854

IUPACethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
SMILESCCOC(=O)C1C(c2cc(C)n(C(F)F)n2)CN(C)C12SCCS2
InChIInChI=1S/C15H21F2N3O2S2/c1-4-22-13(21)12-10(8-19(3)15(12)23-5-6-24-15)11-7-9(2)20(18-11)14(16)17/h7,10,12,14H,4-6,8H2,1-3H3
InChIKeySYTPMZAILQSTST-UHFFFAOYSA-N
MW377.48 g/mol
LogP2.93
Rot. Bonds4

About ethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate

ethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate (PubChem CID 162721854) has the molecular formula C15H21F2N3O2S2 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
PubChem CID162721854
Molecular FormulaC15H21F2N3O2S2
Molecular Weight377.48 g/mol
Exact Mass377.10
IUPAC Nameethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
SMILESCCOC(=O)C1C(c2cc(C)n(C(F)F)n2)CN(C)C12SCCS2
InChIInChI=1S/C15H21F2N3O2S2/c1-4-22-13(21)12-10(8-19(3)15(12)23-5-6-24-15)11-7-9(2)20(18-11)14(16)17/h7,10,12,14H,4-6,8H2,1-3H3
InChIKeySYTPMZAILQSTST-UHFFFAOYSA-N
XLogP2.93
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate?
The IUPAC name of ethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate (CID 162721854) is ethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate.
What is the SMILES notation for ethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate?
The canonical SMILES for ethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate is CCOC(=O)C1C(c2cc(C)n(C(F)F)n2)CN(C)C12SCCS2.
What is the InChIKey of ethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate?
The InChIKey is SYTPMZAILQSTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O2S2/c1-4-22-13(21)12-10(8-19(3)15(12)23-5-6-24-15)11-7-9(2)20(18-11)14(16)17/h7,10,12,14H,4-6,8H2,1-3H3.
What are the key properties of ethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate?
ethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-6-methyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate is sourced from PubChem (CID 162721854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).