11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C17H11F3N8O2S — CID 19498099

IUPAC11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C(F)(F)F)nc2sc3c(ncn4nc(CCn5cc([N+](=O)[O-])cn5)nc34)c12
InChIInChI=1S/C17H11F3N8O2S/c1-8-4-10(17(18,19)20)23-16-12(8)13-14(31-16)15-24-11(25-27(15)7-21-13)2-3-26-6-9(5-22-26)28(29)30/h4-7H,2-3H2,1H3
InChIKeyRJWKYLRGFJAVCN-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.56
Rot. Bonds4

About 11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 19498099) has the molecular formula C17H11F3N8O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is 11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
PubChem CID19498099
Molecular FormulaC17H11F3N8O2S
Molecular Weight448.39 g/mol
Exact Mass448.07
IUPAC Name11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C(F)(F)F)nc2sc3c(ncn4nc(CCn5cc([N+](=O)[O-])cn5)nc34)c12
InChIInChI=1S/C17H11F3N8O2S/c1-8-4-10(17(18,19)20)23-16-12(8)13-14(31-16)15-24-11(25-27(15)7-21-13)2-3-26-6-9(5-22-26)28(29)30/h4-7H,2-3H2,1H3
InChIKeyRJWKYLRGFJAVCN-UHFFFAOYSA-N
XLogP3.56
TPSA116.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene with MolForge

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Related Compounds

11-methyl-4-[(3-methyl-4-nitropyrazol-1-yl)methyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19498145
11-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589282
4-[(3,5-dimethylphenoxy)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 46271080
11-methyl-4-[5-[(3-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589913
4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19499811
4-(2-methoxyphenyl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 50754318
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19500001
4-(2-chlorophenyl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19498055
4-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19499809
4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19499821
4-(4-bromo-1,5-dimethylpyrazol-3-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19498059
4-[(1S)-1-(4-chloropyrazol-1-yl)propyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 51617555

Frequently Asked Questions

What is the IUPAC name of 11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The IUPAC name of 11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 19498099) is 11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.
What is the SMILES notation for 11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The canonical SMILES for 11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(CCn5cc([N+](=O)[O-])cn5)nc34)c12.
What is the InChIKey of 11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The InChIKey is RJWKYLRGFJAVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N8O2S/c1-8-4-10(17(18,19)20)23-16-12(8)13-14(31-16)15-24-11(25-27(15)7-21-13)2-3-26-6-9(5-22-26)28(29)30/h4-7H,2-3H2,1H3.
What are the key properties of 11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 448.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 19498099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).