5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole

C35H30F12N15O+ — CID 91802315

IUPAC5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole
SMILESCc1c(Cc2ccn[nH]2)c(C(F)(F)F)nn1N1C(C(F)(F)F)=C(Cc2ncc[nH]2)C(C)[N+]1(n1cc(Cc2ccno2)c(C(F)(F)F)n1)n1nc(C(F)(F)F)c(Cc2cnc[nH]2)c1C
InChIInChI=1S/C35H30F12N15O/c1-17-24(11-21-4-6-52-54-21)29(33(39,40)41)56-59(17)61-31(35(45,46)47)26(13-27-49-8-9-50-27)19(3)62(61,58-15-20(10-23-5-7-53-63-23)28(55-58)32(36,37)38)60-18(2)25(12-22-14-48-16-51-22)30(57-60)34(42,43)44/h4-9,14-16,19H,10-13H2,1-3H3,(H,48,51)(H,49,50)(H,52,54)/q+1
InChIKeyXNPOYBJSHANUAO-UHFFFAOYSA-N
MW904.70 g/mol
LogP6.80
Rot. Bonds11

About 5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole

5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole (PubChem CID 91802315) has the molecular formula C35H30F12N15O+ and a molecular weight of 904.70 g/mol. Its IUPAC name is 5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole
PubChem CID91802315
Molecular FormulaC35H30F12N15O+
Molecular Weight904.70 g/mol
Exact Mass904.26
IUPAC Name5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole
SMILESCc1c(Cc2ccn[nH]2)c(C(F)(F)F)nn1N1C(C(F)(F)F)=C(Cc2ncc[nH]2)C(C)[N+]1(n1cc(Cc2ccno2)c(C(F)(F)F)n1)n1nc(C(F)(F)F)c(Cc2cnc[nH]2)c1C
InChIInChI=1S/C35H30F12N15O/c1-17-24(11-21-4-6-52-54-21)29(33(39,40)41)56-59(17)61-31(35(45,46)47)26(13-27-49-8-9-50-27)19(3)62(61,58-15-20(10-23-5-7-53-63-23)28(55-58)32(36,37)38)60-18(2)25(12-22-14-48-16-51-22)30(57-60)34(42,43)44/h4-9,14-16,19H,10-13H2,1-3H3,(H,48,51)(H,49,50)(H,52,54)/q+1
InChIKeyXNPOYBJSHANUAO-UHFFFAOYSA-N
XLogP6.80
TPSA168.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.70
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole with MolForge

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Related Compounds

4-(azetidin-1-ylmethyl)-1-tert-butylpyrazole;1-(2-tert-butyl-4-fluoro-1H-imidazol-5-yl)-N-methylmethanamine;1-(1-tert-butyl-3-fluoropyrazol-4-yl)-N-methylmethanamine;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methyltriazole;1-(5-tert-butyl-1,2-oxazol-3-yl)-N-methylmethanamine;1-(1-tert-butylpyrazol-4-yl)-N,N-dimethylmethanamine;(1-tert-butylpyrazol-4-yl)methanamine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;1-tert-butyl-4-[(2R)-pyrrolidin-2-yl]pyrazole;1-tert-butyl-4-[(2S)-pyrrolidin-2-yl]pyrazole;1-tert-butyl-4-[(2S)-pyrrolidin-2-yl]triazole;1-tert-butyl-4-[(2R)-pyrrolidin-2-yl]triazole;1-(1-tert-butyltriazol-4-yl)-N-methylmethanamine
CID 157098164
5-[[4-(5-propyl-1H-imidazol-2-yl)-1H-pyrazol-5-yl]methyl]-1,2-oxazole
CID 175419490

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole (CID 91802315) is 5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole is Cc1c(Cc2ccn[nH]2)c(C(F)(F)F)nn1N1C(C(F)(F)F)=C(Cc2ncc[nH]2)C(C)[N+]1(n1cc(Cc2ccno2)c(C(F)(F)F)n1)n1nc(C(F)(F)F)c(Cc2cnc[nH]2)c1C.
What is the InChIKey of 5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole?
The InChIKey is XNPOYBJSHANUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F12N15O/c1-17-24(11-21-4-6-52-54-21)29(33(39,40)41)56-59(17)61-31(35(45,46)47)26(13-27-49-8-9-50-27)19(3)62(61,58-15-20(10-23-5-7-53-63-23)28(55-58)32(36,37)38)60-18(2)25(12-22-14-48-16-51-22)30(57-60)34(42,43)44/h4-9,14-16,19H,10-13H2,1-3H3,(H,48,51)(H,49,50)(H,52,54)/q+1.
What are the key properties of 5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole?
5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole has a molecular weight of 904.70 g/mol, XLogP of 6.80, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-(1H-imidazol-2-ylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methyl-1-[5-methyl-4-(1H-pyrazol-5-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-(trifluoromethyl)-3H-pyrazol-2-ium-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 91802315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).