3-tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid

C45H53F6N8O5+ — CID 87147501

IUPAC3-tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1=N[N+](C)(c2ccc(C(F)(F)F)cn2)C=C1C(=O)O.CC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C30H36F3N5O3.C15H16F3N3O2/c1-29(2,3)27-23(18-38(37-27)24-14-11-21(17-35-24)30(31,32)33)26(19-7-5-4-6-8-19)36-22-12-9-20(10-13-22)28(41)34-16-15-25(39)40;1-14(2,3)12-10(13(22)23)8-21(4,20-12)11-6-5-9(7-19-11)15(16,17)18/h9-14,17-19,26,36H,4-8,15-16H2,1-3H3,(H,34,41)(H,39,40);5-8H,1-4H3/p+1
InChIKeyUAMZDTSGFWMYQC-UHFFFAOYSA-O
MW899.96 g/mol
LogP9.94
Rot. Bonds11

About 3-tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid

3-tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid (PubChem CID 87147501) has the molecular formula C45H53F6N8O5+ and a molecular weight of 899.96 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid
PubChem CID87147501
Molecular FormulaC45H53F6N8O5+
Molecular Weight899.96 g/mol
Exact Mass899.40
IUPAC Name3-tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1=N[N+](C)(c2ccc(C(F)(F)F)cn2)C=C1C(=O)O.CC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C30H36F3N5O3.C15H16F3N3O2/c1-29(2,3)27-23(18-38(37-27)24-14-11-21(17-35-24)30(31,32)33)26(19-7-5-4-6-8-19)36-22-12-9-20(10-13-22)28(41)34-16-15-25(39)40;1-14(2,3)12-10(13(22)23)8-21(4,20-12)11-6-5-9(7-19-11)15(16,17)18/h9-14,17-19,26,36H,4-8,15-16H2,1-3H3,(H,34,41)(H,39,40);5-8H,1-4H3/p+1
InChIKeyUAMZDTSGFWMYQC-UHFFFAOYSA-O
XLogP9.94
TPSA171.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.96
LogP ≤ 59.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid (CID 87147501) is 3-tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid is CC(C)(C)C1=N[N+](C)(c2ccc(C(F)(F)F)cn2)C=C1C(=O)O.CC(C)(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is UAMZDTSGFWMYQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H36F3N5O3.C15H16F3N3O2/c1-29(2,3)27-23(18-38(37-27)24-14-11-21(17-35-24)30(31,32)33)26(19-7-5-4-6-8-19)36-22-12-9-20(10-13-22)28(41)34-16-15-25(39)40;1-14(2,3)12-10(13(22)23)8-21(4,20-12)11-6-5-9(7-19-11)15(16,17)18/h9-14,17-19,26,36H,4-8,15-16H2,1-3H3,(H,34,41)(H,39,40);5-8H,1-4H3/p+1.
What are the key properties of 3-tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid?
3-tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 899.96 g/mol, XLogP of 9.94, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 87147501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).