(2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium

C36H39F3N9O2+ — CID 140815974

IUPAC(2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium
SMILES[C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NC2CCC([N+](C)(C)Cc3cc(C)nn3C)CC2)cc1
InChIInChI=1S/C36H38F3N9O2/c1-23-20-30(44(4)43-23)22-48(5,6)31-16-12-27(13-17-31)42-34(49)46-33(32-18-19-41-47(32)28-14-10-26(40-3)11-15-28)24(2)45(35(46)50)29-9-7-8-25(21-29)36(37,38)39/h7-11,14-15,18-21,27,31H,12-13,16-17,22H2,1-2,4-6H3/p+1
InChIKeyFLVJQXYJNVRIHH-UHFFFAOYSA-O
MW686.76 g/mol
LogP6.56
Rot. Bonds7

About (2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium

(2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium (PubChem CID 140815974) has the molecular formula C36H39F3N9O2+ and a molecular weight of 686.76 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium
PubChem CID140815974
Molecular FormulaC36H39F3N9O2+
Molecular Weight686.76 g/mol
Exact Mass686.32
IUPAC Name(2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium
SMILES[C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NC2CCC([N+](C)(C)Cc3cc(C)nn3C)CC2)cc1
InChIInChI=1S/C36H38F3N9O2/c1-23-20-30(44(4)43-23)22-48(5,6)31-16-12-27(13-17-31)42-34(49)46-33(32-18-19-41-47(32)28-14-10-26(40-3)11-15-28)24(2)45(35(46)50)29-9-7-8-25(21-29)36(37,38)39/h7-11,14-15,18-21,27,31H,12-13,16-17,22H2,1-2,4-6H3/p+1
InChIKeyFLVJQXYJNVRIHH-UHFFFAOYSA-O
XLogP6.56
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.76
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium?
The IUPAC name of (2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium (CID 140815974) is (2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium is [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NC2CCC([N+](C)(C)Cc3cc(C)nn3C)CC2)cc1.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium?
The InChIKey is FLVJQXYJNVRIHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H38F3N9O2/c1-23-20-30(44(4)43-23)22-48(5,6)31-16-12-27(13-17-31)42-34(49)46-33(32-18-19-41-47(32)28-14-10-26(40-3)11-15-28)24(2)45(35(46)50)29-9-7-8-25(21-29)36(37,38)39/h7-11,14-15,18-21,27,31H,12-13,16-17,22H2,1-2,4-6H3/p+1.
What are the key properties of (2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium?
(2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium has a molecular weight of 686.76 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium is sourced from PubChem (CID 140815974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).