15-tert-butyl-2-methyl-4-(1H-pyrazole-5-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one

C27H27F3N7O2+ — CID 123187088

IUPAC15-tert-butyl-2-methyl-4-(1H-pyrazole-5-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
SMILESCC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc3[n+](c12)C1(C)CN(C(=O)c2ccn[nH]2)CCN1C3=O
InChIInChI=1S/C27H26F3N7O2/c1-25(2,3)18-13-20(16-5-7-17(8-6-16)27(28,29)30)33-36-14-21-24(39)35-12-11-34(23(38)19-9-10-31-32-19)15-26(35,4)37(21)22(18)36/h5-10,13-14H,11-12,15H2,1-4H3/p+1
InChIKeyJMOPDWCAUGWPPW-UHFFFAOYSA-O
MW538.55 g/mol
LogP3.61
Rot. Bonds2

About 15-tert-butyl-2-methyl-4-(1H-pyrazole-5-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one

15-tert-butyl-2-methyl-4-(1H-pyrazole-5-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one (PubChem CID 123187088) has the molecular formula C27H27F3N7O2+ and a molecular weight of 538.55 g/mol. Its IUPAC name is 15-tert-butyl-2-methyl-4-(1H-pyrazole-5-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one.

Molecular Properties

Compound Name15-tert-butyl-2-methyl-4-(1H-pyrazole-5-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
PubChem CID123187088
Molecular FormulaC27H27F3N7O2+
Molecular Weight538.55 g/mol
Exact Mass538.22
IUPAC Name15-tert-butyl-2-methyl-4-(1H-pyrazole-5-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one
SMILESCC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc3[n+](c12)C1(C)CN(C(=O)c2ccn[nH]2)CCN1C3=O
InChIInChI=1S/C27H26F3N7O2/c1-25(2,3)18-13-20(16-5-7-17(8-6-16)27(28,29)30)33-36-14-21-24(39)35-12-11-34(23(38)19-9-10-31-32-19)15-26(35,4)37(21)22(18)36/h5-10,13-14H,11-12,15H2,1-4H3/p+1
InChIKeyJMOPDWCAUGWPPW-UHFFFAOYSA-O
XLogP3.61
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-2-methyl-4-(1H-pyrazole-5-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?
The IUPAC name of 15-tert-butyl-2-methyl-4-(1H-pyrazole-5-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one (CID 123187088) is 15-tert-butyl-2-methyl-4-(1H-pyrazole-5-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one.
What is the SMILES notation for 15-tert-butyl-2-methyl-4-(1H-pyrazole-5-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?
The canonical SMILES for 15-tert-butyl-2-methyl-4-(1H-pyrazole-5-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one is CC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nn2cc3[n+](c12)C1(C)CN(C(=O)c2ccn[nH]2)CCN1C3=O.
What is the InChIKey of 15-tert-butyl-2-methyl-4-(1H-pyrazole-5-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?
The InChIKey is JMOPDWCAUGWPPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26F3N7O2/c1-25(2,3)18-13-20(16-5-7-17(8-6-16)27(28,29)30)33-36-14-21-24(39)35-12-11-34(23(38)19-9-10-31-32-19)15-26(35,4)37(21)22(18)36/h5-10,13-14H,11-12,15H2,1-4H3/p+1.
What are the key properties of 15-tert-butyl-2-methyl-4-(1H-pyrazole-5-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one?
15-tert-butyl-2-methyl-4-(1H-pyrazole-5-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one has a molecular weight of 538.55 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-tert-butyl-2-methyl-4-(1H-pyrazole-5-carbonyl)-13-[4-(trifluoromethyl)phenyl]-4,7,11,12-tetraza-1-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-1(16),9,12,14-tetraen-8-one is sourced from PubChem (CID 123187088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).