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

C16H13F3N6S — CID 4774703

IUPAC4-[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
SMILESCn1nc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)cc1C(F)(F)F
InChIInChI=1S/C16H13F3N6S/c1-24-11(16(17,18)19)6-9(22-24)13-21-14-12-8-4-2-3-5-10(8)26-15(12)20-7-25(14)23-13/h6-7H,2-5H2,1H3
InChIKeyMUAAZERCFLCOSJ-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.64
Rot. Bonds1

About 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

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 (PubChem CID 4774703) has the molecular formula C16H13F3N6S and a molecular weight of 378.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID4774703
Molecular FormulaC16H13F3N6S
Molecular Weight378.38 g/mol
Exact Mass378.09
IUPAC Name4-[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
SMILESCn1nc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)cc1C(F)(F)F
InChIInChI=1S/C16H13F3N6S/c1-24-11(16(17,18)19)6-9(22-24)13-21-14-12-8-4-2-3-5-10(8)26-15(12)20-7-25(14)23-13/h6-7H,2-5H2,1H3
InChIKeyMUAAZERCFLCOSJ-UHFFFAOYSA-N
XLogP3.64
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-[1-(difluoromethyl)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 4864800
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-(furan-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 773036
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
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-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)-1H-quinolin-2-one
CID 4909025
4-[3-(3-methoxyphenyl)-1H-pyrazol-5-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 4862487
4-[3-(4-chlorophenyl)-1H-pyrazol-5-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 4903274
9-thia-11,13,14,15,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 915957
15-[2-(2-chlorophenyl)quinolin-4-yl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 2385593
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MUAAZERCFLCOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6S/c1-24-11(16(17,18)19)6-9(22-24)13-21-14-12-8-4-2-3-5-10(8)26-15(12)20-7-25(14)23-13/h6-7H,2-5H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 378.38 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4774703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).