3,4-ditert-butyl-5-methyl-1-phenylpyrazole

C18H26N2 — CID 15349956

IUPAC3,4-ditert-butyl-5-methyl-1-phenylpyrazole
SMILESCc1c(C(C)(C)C)c(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C18H26N2/c1-13-15(17(2,3)4)16(18(5,6)7)19-20(13)14-11-9-8-10-12-14/h8-12H,1-7H3
InChIKeyCQSWHGXYSYNRIC-UHFFFAOYSA-N
MW270.42 g/mol
LogP4.78
Rot. Bonds1

About 3,4-ditert-butyl-5-methyl-1-phenylpyrazole

3,4-ditert-butyl-5-methyl-1-phenylpyrazole (PubChem CID 15349956) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 3,4-ditert-butyl-5-methyl-1-phenylpyrazole.

Molecular Properties

Compound Name3,4-ditert-butyl-5-methyl-1-phenylpyrazole
PubChem CID15349956
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name3,4-ditert-butyl-5-methyl-1-phenylpyrazole
SMILESCc1c(C(C)(C)C)c(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C18H26N2/c1-13-15(17(2,3)4)16(18(5,6)7)19-20(13)14-11-9-8-10-12-14/h8-12H,1-7H3
InChIKeyCQSWHGXYSYNRIC-UHFFFAOYSA-N
XLogP4.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol
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2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid
CID 116818938
4-tert-butyl-5-methyl-2-phenyltriazole
CID 23529414
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 88773612
5,12-ditert-butyl-3,10-diphenyl-3,4,10,11-tetrazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene
CID 102244569
5-methyl-1,3,4-triphenylpyrazole
CID 1202580
4,5-dimethyl-1,3-diphenylpyrazole
CID 13258584
(3,5-dimethyl-1-phenylpyrazol-4-yl)-trimethylsilane
CID 130535844
4-methanidyl-3,5-dimethyl-1-phenylpyrazole;yttrium
CID 176877441
3-tert-butyl-1,5-diphenyl-4-pyrazol-1-ylpyrazole
CID 178201630
(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate
CID 165389394

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-5-methyl-1-phenylpyrazole?
The IUPAC name of 3,4-ditert-butyl-5-methyl-1-phenylpyrazole (CID 15349956) is 3,4-ditert-butyl-5-methyl-1-phenylpyrazole.
What is the SMILES notation for 3,4-ditert-butyl-5-methyl-1-phenylpyrazole?
The canonical SMILES for 3,4-ditert-butyl-5-methyl-1-phenylpyrazole is Cc1c(C(C)(C)C)c(C(C)(C)C)nn1-c1ccccc1.
What is the InChIKey of 3,4-ditert-butyl-5-methyl-1-phenylpyrazole?
The InChIKey is CQSWHGXYSYNRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-13-15(17(2,3)4)16(18(5,6)7)19-20(13)14-11-9-8-10-12-14/h8-12H,1-7H3.
What are the key properties of 3,4-ditert-butyl-5-methyl-1-phenylpyrazole?
3,4-ditert-butyl-5-methyl-1-phenylpyrazole has a molecular weight of 270.42 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-5-methyl-1-phenylpyrazole is sourced from PubChem (CID 15349956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).