[2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate

C26H36F3N3O3 — CID 46929146

IUPAC[2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate
SMILESCCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OC(=O)CC(C)(C)C)cc(C(C)(C)C)n1C
InChIInChI=1S/C26H36F3N3O3/c1-9-10-13-32-21(15-20(31(32)8)25(5,6)7)30-23(34)18-14-17(26(27,28)29)11-12-19(18)35-22(33)16-24(2,3)4/h11-12,14-15H,9-10,13,16H2,1-8H3/b30-21-
InChIKeyPDTFQZBFQMDQBS-OFWBYEQRSA-N
MW495.59 g/mol
LogP6.03
Rot. Bonds6

About [2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate

[2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate (PubChem CID 46929146) has the molecular formula C26H36F3N3O3 and a molecular weight of 495.59 g/mol. Its IUPAC name is [2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate
PubChem CID46929146
Molecular FormulaC26H36F3N3O3
Molecular Weight495.59 g/mol
Exact Mass495.27
IUPAC Name[2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate
SMILESCCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OC(=O)CC(C)(C)C)cc(C(C)(C)C)n1C
InChIInChI=1S/C26H36F3N3O3/c1-9-10-13-32-21(15-20(31(32)8)25(5,6)7)30-23(34)18-14-17(26(27,28)29)11-12-19(18)35-22(33)16-24(2,3)4/h11-12,14-15H,9-10,13,16H2,1-8H3/b30-21-
InChIKeyPDTFQZBFQMDQBS-OFWBYEQRSA-N
XLogP6.03
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide
CID 45111720
N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide
CID 66643176
2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide
CID 66643166
N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide
CID 66697700
N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
CID 87087429
N-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide
CID 67546531
N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide
CID 67545553
N-[5-tert-butyl-1-methyl-2-[[(5S)-5-methyloxolan-2-yl]methyl]pyrazol-3-ylidene]-2-methoxy-5-(trifluoromethyl)benzamide
CID 25261850
N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-(pyrazin-2-ylmethoxy)-5-(trifluoromethyl)benzamide
CID 66643266
2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
CID 46926833
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide
CID 25261208
N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643186

Frequently Asked Questions

What is the IUPAC name of [2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate (CID 46929146) is [2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate is CCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OC(=O)CC(C)(C)C)cc(C(C)(C)C)n1C.
What is the InChIKey of [2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate?
The InChIKey is PDTFQZBFQMDQBS-OFWBYEQRSA-N. The full InChI is InChI=1S/C26H36F3N3O3/c1-9-10-13-32-21(15-20(31(32)8)25(5,6)7)30-23(34)18-14-17(26(27,28)29)11-12-19(18)35-22(33)16-24(2,3)4/h11-12,14-15H,9-10,13,16H2,1-8H3/b30-21-.
What are the key properties of [2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate?
[2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate has a molecular weight of 495.59 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 46929146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).