4-[[5-cyclopropyl-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

C18H15F3N6S — CID 19580403

IUPAC4-[[5-cyclopropyl-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
SMILESFC(F)(F)c1cc(C2CC2)n(Cc2nc3c4c5c(sc4ncn3n2)CCC5)n1
InChIInChI=1S/C18H15F3N6S/c19-18(20,21)13-6-11(9-4-5-9)26(24-13)7-14-23-16-15-10-2-1-3-12(10)28-17(15)22-8-27(16)25-14/h6,8-9H,1-5,7H2
InChIKeyUYVMCARCJGEUFH-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.97
Rot. Bonds3

About 4-[[5-cyclopropyl-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-cyclopropyl-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 19580403) has the molecular formula C18H15F3N6S and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-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-cyclopropyl-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 CID19580403
Molecular FormulaC18H15F3N6S
Molecular Weight404.42 g/mol
Exact Mass404.10
IUPAC Name4-[[5-cyclopropyl-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
SMILESFC(F)(F)c1cc(C2CC2)n(Cc2nc3c4c5c(sc4ncn3n2)CCC5)n1
InChIInChI=1S/C18H15F3N6S/c19-18(20,21)13-6-11(9-4-5-9)26(24-13)7-14-23-16-15-10-2-1-3-12(10)28-17(15)22-8-27(16)25-14/h6,8-9H,1-5,7H2
InChIKeyUYVMCARCJGEUFH-UHFFFAOYSA-N
XLogP3.97
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573457
4-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4775836
4-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4864742
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
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
2-(10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaen-4-yl)acetonitrile
CID 10538938
methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-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 19582243
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4770759
4-(thiophen-2-ylmethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 5306537
4-[(3,4-dichlorophenoxy)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 4773523
4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4774703
4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 946996

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclopropyl-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-cyclopropyl-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 19580403) is 4-[[5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 FC(F)(F)c1cc(C2CC2)n(Cc2nc3c4c5c(sc4ncn3n2)CCC5)n1.
What is the InChIKey of 4-[[5-cyclopropyl-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 UYVMCARCJGEUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6S/c19-18(20,21)13-6-11(9-4-5-9)26(24-13)7-14-23-16-15-10-2-1-3-12(10)28-17(15)22-8-27(16)25-14/h6,8-9H,1-5,7H2.
What are the key properties of 4-[[5-cyclopropyl-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-cyclopropyl-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 404.42 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyclopropyl-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 19580403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).