2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-15-propan-2-yl-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 123323281

IUPAC2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-15-propan-2-yl-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
SMILESCc1cc(C(=O)N2CCN3C(=O)c4cn5nc(-c6ccc(C(F)(F)F)cc6)cc(C(C)C)c5[n+]4C3(C)C2)n[nH]1
InChIInChI=1S/C27H26F3N7O2/c1-15(2)19-12-20(17-5-7-18(8-6-17)27(28,29)30)33-36-13-22-25(39)35-10-9-34(14-26(35,4)37(22)23(19)36)24(38)21-11-16(3)31-32-21/h5-8,11-13,15H,9-10,14H2,1-4H3/p+1
InChIKeyFCJCWWWJXVCQRE-UHFFFAOYSA-O
MW538.55 g/mol
LogP3.75
Rot. Bonds3

About 2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-15-propan-2-yl-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

2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-15-propan-2-yl-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 123323281) has the molecular formula C27H27F3N7O2+ and a molecular weight of 538.55 g/mol. Its IUPAC name is 2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-15-propan-2-yl-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 Name2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-15-propan-2-yl-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 CID123323281
Molecular FormulaC27H27F3N7O2+
Molecular Weight538.55 g/mol
Exact Mass538.22
IUPAC Name2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-15-propan-2-yl-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
SMILESCc1cc(C(=O)N2CCN3C(=O)c4cn5nc(-c6ccc(C(F)(F)F)cc6)cc(C(C)C)c5[n+]4C3(C)C2)n[nH]1
InChIInChI=1S/C27H26F3N7O2/c1-15(2)19-12-20(17-5-7-18(8-6-17)27(28,29)30)33-36-13-22-25(39)35-10-9-34(14-26(35,4)37(22)23(19)36)24(38)21-11-16(3)31-32-21/h5-8,11-13,15H,9-10,14H2,1-4H3/p+1
InChIKeyFCJCWWWJXVCQRE-UHFFFAOYSA-O
XLogP3.75
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 53.75
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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4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
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N-(3-(1H-imidazol-1-yl)propyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
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CID 25101485
2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-3,4-dicarboxamide
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Clk1/2-IN-2
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CID 69936421
2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CID 130301866
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CID 51000508
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CID 71283395
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-15-propan-2-yl-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 2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-15-propan-2-yl-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 123323281) is 2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-15-propan-2-yl-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 2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-15-propan-2-yl-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 2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-15-propan-2-yl-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 Cc1cc(C(=O)N2CCN3C(=O)c4cn5nc(-c6ccc(C(F)(F)F)cc6)cc(C(C)C)c5[n+]4C3(C)C2)n[nH]1.
What is the InChIKey of 2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-15-propan-2-yl-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 FCJCWWWJXVCQRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26F3N7O2/c1-15(2)19-12-20(17-5-7-18(8-6-17)27(28,29)30)33-36-13-22-25(39)35-10-9-34(14-26(35,4)37(22)23(19)36)24(38)21-11-16(3)31-32-21/h5-8,11-13,15H,9-10,14H2,1-4H3/p+1.
What are the key properties of 2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-15-propan-2-yl-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?
2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-15-propan-2-yl-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 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-15-propan-2-yl-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 123323281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).