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

C11H6F2N6S — CID 19573809

IUPAC4-[2-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESFC(F)n1nccc1-c1nc2c3ccsc3ncn2n1
InChIInChI=1S/C11H6F2N6S/c12-11(13)19-7(1-3-15-19)8-16-9-6-2-4-20-10(6)14-5-18(9)17-8/h1-5,11H
InChIKeyDUMSMZMZACMMRK-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.60
Rot. Bonds2

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

4-[2-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19573809) has the molecular formula C11H6F2N6S and a molecular weight of 292.27 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[2-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19573809
Molecular FormulaC11H6F2N6S
Molecular Weight292.27 g/mol
Exact Mass292.03
IUPAC Name4-[2-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESFC(F)n1nccc1-c1nc2c3ccsc3ncn2n1
InChIInChI=1S/C11H6F2N6S/c12-11(13)19-7(1-3-15-19)8-16-9-6-2-4-20-10(6)14-5-18(9)17-8/h1-5,11H
InChIKeyDUMSMZMZACMMRK-UHFFFAOYSA-N
XLogP2.60
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(difluoromethyl)pyrazol-3-yl]-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

5-[6-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole
CID 71579008
3-(1-Methyl-1H-pyrazol-4-yl)-N-(4-methyl-2-thienyl)imidazo[1,2-a]pyrazin-8-amine
CID 11558640
2-[1-(2-Piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-thiazole
CID 74767291
4-[2-(Pyrazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 53591782
N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 53609040
US11786528, Example 34
CID 146268695
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 38773006
4-[2-(1,2,4-Triazol-1-ylmethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 53567264
4-[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 53573268
4-[2-(Pyrazol-1-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 53591784
4-[2-[(4-Methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 53623866
N-{cis-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]cyclobutyl}thieno[2,3-d]pyrimidin-4-amine
CID 91773330

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)pyrazol-3-yl]-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-[2-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19573809) is 4-[2-(difluoromethyl)pyrazol-3-yl]-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-[2-(difluoromethyl)pyrazol-3-yl]-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-[2-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is FC(F)n1nccc1-c1nc2c3ccsc3ncn2n1.
What is the InChIKey of 4-[2-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is DUMSMZMZACMMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N6S/c12-11(13)19-7(1-3-15-19)8-16-9-6-2-4-20-10(6)14-5-18(9)17-8/h1-5,11H.
What are the key properties of 4-[2-(difluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[2-(difluoromethyl)pyrazol-3-yl]-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 292.27 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)pyrazol-3-yl]-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 19573809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).