4-[[5-methyl-3-(trifluoromethyl)pyrazol-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

C16H13F3N6S — CID 4774178

IUPAC4-[[5-methyl-3-(trifluoromethyl)pyrazol-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
SMILESCc1cc(C(F)(F)F)nn1Cc1nc2c3c4c(sc3ncn2n1)CCC4
InChIInChI=1S/C16H13F3N6S/c1-8-5-11(16(17,18)19)22-24(8)6-12-21-14-13-9-3-2-4-10(9)26-15(13)20-7-25(14)23-12/h5,7H,2-4,6H2,1H3
InChIKeyZKPPKANNVAYIHY-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.40
Rot. Bonds2

About 4-[[5-methyl-3-(trifluoromethyl)pyrazol-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

4-[[5-methyl-3-(trifluoromethyl)pyrazol-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 (PubChem CID 4774178) has the molecular formula C16H13F3N6S and a molecular weight of 378.38 g/mol. Its IUPAC name is 4-[[5-methyl-3-(trifluoromethyl)pyrazol-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.

Molecular Properties

Compound Name4-[[5-methyl-3-(trifluoromethyl)pyrazol-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
PubChem CID4774178
Molecular FormulaC16H13F3N6S
Molecular Weight378.38 g/mol
Exact Mass378.09
IUPAC Name4-[[5-methyl-3-(trifluoromethyl)pyrazol-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
SMILESCc1cc(C(F)(F)F)nn1Cc1nc2c3c4c(sc3ncn2n1)CCC4
InChIInChI=1S/C16H13F3N6S/c1-8-5-11(16(17,18)19)22-24(8)6-12-21-14-13-9-3-2-4-10(9)26-15(13)20-7-25(14)23-12/h5,7H,2-4,6H2,1H3
InChIKeyZKPPKANNVAYIHY-UHFFFAOYSA-N
XLogP3.40
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-3-(trifluoromethyl)pyrazol-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?
The IUPAC name of 4-[[5-methyl-3-(trifluoromethyl)pyrazol-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 4774178) is 4-[[5-methyl-3-(trifluoromethyl)pyrazol-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.
What is the SMILES notation for 4-[[5-methyl-3-(trifluoromethyl)pyrazol-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?
The canonical SMILES for 4-[[5-methyl-3-(trifluoromethyl)pyrazol-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 is Cc1cc(C(F)(F)F)nn1Cc1nc2c3c4c(sc3ncn2n1)CCC4.
What is the InChIKey of 4-[[5-methyl-3-(trifluoromethyl)pyrazol-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?
The InChIKey is ZKPPKANNVAYIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6S/c1-8-5-11(16(17,18)19)22-24(8)6-12-21-14-13-9-3-2-4-10(9)26-15(13)20-7-25(14)23-12/h5,7H,2-4,6H2,1H3.
What are the key properties of 4-[[5-methyl-3-(trifluoromethyl)pyrazol-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?
4-[[5-methyl-3-(trifluoromethyl)pyrazol-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 has a molecular weight of 378.38 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-3-(trifluoromethyl)pyrazol-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 is sourced from PubChem (CID 4774178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).