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

C15H12F4N6S — CID 19573362

IUPAC4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1sc2ncn3nc(Cn4nc(C(F)F)cc4C(F)F)nc3c2c1C
InChIInChI=1S/C15H12F4N6S/c1-6-7(2)26-15-11(6)14-21-10(23-25(14)5-20-15)4-24-9(13(18)19)3-8(22-24)12(16)17/h3,5,12-13H,4H2,1-2H3
InChIKeyIREIDDYSHHBYHH-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.08
Rot. Bonds4

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

4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19573362) has the molecular formula C15H12F4N6S and a molecular weight of 384.36 g/mol. Its IUPAC name is 4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19573362
Molecular FormulaC15H12F4N6S
Molecular Weight384.36 g/mol
Exact Mass384.08
IUPAC Name4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1sc2ncn3nc(Cn4nc(C(F)F)cc4C(F)F)nc3c2c1C
InChIInChI=1S/C15H12F4N6S/c1-6-7(2)26-15-11(6)14-21-10(23-25(14)5-20-15)4-24-9(13(18)19)3-8(22-24)12(16)17/h3,5,12-13H,4H2,1-2H3
InChIKeyIREIDDYSHHBYHH-UHFFFAOYSA-N
XLogP4.08
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573702
11,12-dimethyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4775652
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19583479
11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19583746
4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589134
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19590283
4-[(3,5-dimethylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4774013
13-(difluoromethyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589998
13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19590430
methyl 4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-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 19334854
3,5-bis(difluoromethyl)-1-ethylpyrazole
CID 118971783
11,12-dimethyl-4-(4-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 17023439

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19573362) is 4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1sc2ncn3nc(Cn4nc(C(F)F)cc4C(F)F)nc3c2c1C.
What is the InChIKey of 4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is IREIDDYSHHBYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N6S/c1-6-7(2)26-15-11(6)14-21-10(23-25(14)5-20-15)4-24-9(13(18)19)3-8(22-24)12(16)17/h3,5,12-13H,4H2,1-2H3.
What are the key properties of 4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 384.36 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19573362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).