methyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C14H10F2N6O2S — CID 19582098

IUPACmethyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCOC(=O)c1sc2ncn3nc(-c4ccn(C(F)F)n4)nc3c2c1C
InChIInChI=1S/C14H10F2N6O2S/c1-6-8-11-18-10(7-3-4-21(19-7)14(15)16)20-22(11)5-17-12(8)25-9(6)13(23)24-2/h3-5,14H,1-2H3
InChIKeyPDJOLHMONUVJDH-UHFFFAOYSA-N
MW364.34 g/mol
LogP2.69
Rot. Bonds3

About methyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

methyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 19582098) has the molecular formula C14H10F2N6O2S and a molecular weight of 364.34 g/mol. Its IUPAC name is methyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID19582098
Molecular FormulaC14H10F2N6O2S
Molecular Weight364.34 g/mol
Exact Mass364.06
IUPAC Namemethyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCOC(=O)c1sc2ncn3nc(-c4ccn(C(F)F)n4)nc3c2c1C
InChIInChI=1S/C14H10F2N6O2S/c1-6-8-11-18-10(7-3-4-21(19-7)14(15)16)20-22(11)5-17-12(8)25-9(6)13(23)24-2/h3-5,14H,1-2H3
InChIKeyPDJOLHMONUVJDH-UHFFFAOYSA-N
XLogP2.69
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of methyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 19582098) is methyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for methyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for methyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is COC(=O)c1sc2ncn3nc(-c4ccn(C(F)F)n4)nc3c2c1C.
What is the InChIKey of methyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is PDJOLHMONUVJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N6O2S/c1-6-8-11-18-10(7-3-4-21(19-7)14(15)16)20-22(11)5-17-12(8)25-9(6)13(23)24-2/h3-5,14H,1-2H3.
What are the key properties of methyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
methyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 364.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(difluoromethyl)pyrazol-3-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 19582098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).