3,5-ditert-butyl-1-phenylpyrazole

C17H24N2 — CID 1240104

IUPAC3,5-ditert-butyl-1-phenylpyrazole
SMILESCC(C)(C)c1cc(C(C)(C)C)n(-c2ccccc2)n1
InChIInChI=1S/C17H24N2/c1-16(2,3)14-12-15(17(4,5)6)19(18-14)13-10-8-7-9-11-13/h7-12H,1-6H3
InChIKeyYNXHVAWYJYDLRA-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.47
Rot. Bonds1

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

3,5-ditert-butyl-1-phenylpyrazole (PubChem CID 1240104) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3,5-ditert-butyl-1-phenylpyrazole.

Molecular Properties

Compound Name3,5-ditert-butyl-1-phenylpyrazole
PubChem CID1240104
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name3,5-ditert-butyl-1-phenylpyrazole
SMILESCC(C)(C)c1cc(C(C)(C)C)n(-c2ccccc2)n1
InChIInChI=1S/C17H24N2/c1-16(2,3)14-12-15(17(4,5)6)19(18-14)13-10-8-7-9-11-13/h7-12H,1-6H3
InChIKeyYNXHVAWYJYDLRA-UHFFFAOYSA-N
XLogP4.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Difenzoquat
CID 39425
3,5-dimethyl-1-phenyl-1H-pyrazol-4-amine
CID 7037010
1,5-Diphenyl-3-methyl-1H-pyrazole
CID 5191592
3-tert-butyl-1-phenyl-1H-pyrazol-5-amine
CID 770634
(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanamine
CID 818484
Dimethylphenylpyrazole
CID 70800
2-(3,5-dimethyl-1H-pyrazol-1-yl)benzonitrile
CID 2804987
4-[3-Methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzenamine
CID 718051
1,5-Diphenyl-3-trifluoromethyl-1H-pyrazole
CID 10424186
1,3,5-Triphenylpyrazole
CID 626614
4-bromo-3,5-dimethyl-1-phenyl-1H-pyrazole
CID 7039162
2-(3-methyl-1,5-diphenyl-1H-pyrazol-4-yl)acetonitrile
CID 477596

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1-phenylpyrazole?
The IUPAC name of 3,5-ditert-butyl-1-phenylpyrazole (CID 1240104) is 3,5-ditert-butyl-1-phenylpyrazole.
What is the SMILES notation for 3,5-ditert-butyl-1-phenylpyrazole?
The canonical SMILES for 3,5-ditert-butyl-1-phenylpyrazole is CC(C)(C)c1cc(C(C)(C)C)n(-c2ccccc2)n1.
What is the InChIKey of 3,5-ditert-butyl-1-phenylpyrazole?
The InChIKey is YNXHVAWYJYDLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-16(2,3)14-12-15(17(4,5)6)19(18-14)13-10-8-7-9-11-13/h7-12H,1-6H3.
What are the key properties of 3,5-ditert-butyl-1-phenylpyrazole?
3,5-ditert-butyl-1-phenylpyrazole has a molecular weight of 256.39 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1-phenylpyrazole is sourced from PubChem (CID 1240104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).