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

C20H19F3N6S — CID 4864742

IUPAC4-[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
SMILESCC(c1nc2c3c4c(sc3ncn2n1)CCCC4)n1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C20H19F3N6S/c1-10(29-13(11-6-7-11)8-15(26-29)20(21,22)23)17-25-18-16-12-4-2-3-5-14(12)30-19(16)24-9-28(18)27-17/h8-11H,2-7H2,1H3
InChIKeyQQSRPWREMMDYMX-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.92
Rot. Bonds3

About 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

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 (PubChem CID 4864742) has the molecular formula C20H19F3N6S and a molecular weight of 432.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID4864742
Molecular FormulaC20H19F3N6S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Name4-[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
SMILESCC(c1nc2c3c4c(sc3ncn2n1)CCCC4)n1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C20H19F3N6S/c1-10(29-13(11-6-7-11)8-15(26-29)20(21,22)23)17-25-18-16-12-4-2-3-5-14(12)30-19(16)24-9-28(18)27-17/h8-11H,2-7H2,1H3
InChIKeyQQSRPWREMMDYMX-UHFFFAOYSA-N
XLogP4.92
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1nc2c3c4c(sc3ncn2n1)CCCC4)n1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 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?
The InChIKey is QQSRPWREMMDYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6S/c1-10(29-13(11-6-7-11)8-15(26-29)20(21,22)23)17-25-18-16-12-4-2-3-5-14(12)30-19(16)24-9-28(18)27-17/h8-11H,2-7H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 432.48 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4864742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).