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

C13H8F4N6S — CID 19573702

IUPAC4-[[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
SMILESFC(F)c1cc(C(F)F)n(Cc2nc3c4ccsc4ncn3n2)n1
InChIInChI=1S/C13H8F4N6S/c14-10(15)7-3-8(11(16)17)22(20-7)4-9-19-12-6-1-2-24-13(6)18-5-23(12)21-9/h1-3,5,10-11H,4H2
InChIKeyNJIRPMHCYDRZKW-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.46
Rot. Bonds4

About 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

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 (PubChem CID 19573702) has the molecular formula C13H8F4N6S and a molecular weight of 356.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID19573702
Molecular FormulaC13H8F4N6S
Molecular Weight356.31 g/mol
Exact Mass356.05
IUPAC Name4-[[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
SMILESFC(F)c1cc(C(F)F)n(Cc2nc3c4ccsc4ncn3n2)n1
InChIInChI=1S/C13H8F4N6S/c14-10(15)7-3-8(11(16)17)22(20-7)4-9-19-12-6-1-2-24-13(6)18-5-23(12)21-9/h1-3,5,10-11H,4H2
InChIKeyNJIRPMHCYDRZKW-UHFFFAOYSA-N
XLogP3.46
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571325
4-(1-methylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573620
4-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573782
4-[1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573775
4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573642
4-(2-methylfuran-3-yl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571317
1-methyl-5-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine
CID 19573606
4-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573610
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)c1cc(C(F)F)n(Cc2nc3c4ccsc4ncn3n2)n1.
What is the InChIKey of 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?
The InChIKey is NJIRPMHCYDRZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N6S/c14-10(15)7-3-8(11(16)17)22(20-7)4-9-19-12-6-1-2-24-13(6)18-5-23(12)21-9/h1-3,5,10-11H,4H2.
What are the key properties of 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?
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 has a molecular weight of 356.31 g/mol, XLogP of 3.46, 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]-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 19573702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).