N,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide

C16H14F3N7OS — CID 4776157

IUPACN,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2ncn3nc(-c4cc(C(F)(F)F)n(C)n4)nc3c12
InChIInChI=1S/C16H14F3N7OS/c1-7-10-13-21-12(8-5-9(16(17,18)19)25(4)22-8)23-26(13)6-20-14(10)28-11(7)15(27)24(2)3/h5-6H,1-4H3
InChIKeyPBVWIGAQMWDOMT-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.77
Rot. Bonds2

About N,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide

N,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide (PubChem CID 4776157) has the molecular formula C16H14F3N7OS and a molecular weight of 409.40 g/mol. Its IUPAC name is N,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide.

Molecular Properties

Compound NameN,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
PubChem CID4776157
Molecular FormulaC16H14F3N7OS
Molecular Weight409.40 g/mol
Exact Mass409.09
IUPAC NameN,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2ncn3nc(-c4cc(C(F)(F)F)n(C)n4)nc3c12
InChIInChI=1S/C16H14F3N7OS/c1-7-10-13-21-12(8-5-9(16(17,18)19)25(4)22-8)23-26(13)6-20-14(10)28-11(7)15(27)24(2)3/h5-6H,1-4H3
InChIKeyPBVWIGAQMWDOMT-UHFFFAOYSA-N
XLogP2.77
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The IUPAC name of N,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide (CID 4776157) is N,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide.
What is the SMILES notation for N,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The canonical SMILES for N,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide is Cc1c(C(=O)N(C)C)sc2ncn3nc(-c4cc(C(F)(F)F)n(C)n4)nc3c12.
What is the InChIKey of N,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The InChIKey is PBVWIGAQMWDOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N7OS/c1-7-10-13-21-12(8-5-9(16(17,18)19)25(4)22-8)23-26(13)6-20-14(10)28-11(7)15(27)24(2)3/h5-6H,1-4H3.
What are the key properties of N,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
N,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,12-trimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide is sourced from PubChem (CID 4776157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).