4,5-ditert-butyl-3-fluoro-1-methylpyrazole

C12H21FN2 — CID 176827799

IUPAC4,5-ditert-butyl-3-fluoro-1-methylpyrazole
SMILESCn1nc(F)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C12H21FN2/c1-11(2,3)8-9(12(4,5)6)15(7)14-10(8)13/h1-7H3
InChIKeyJORDCOPBEOQSOB-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.15
Rot. Bonds

About 4,5-ditert-butyl-3-fluoro-1-methylpyrazole

4,5-ditert-butyl-3-fluoro-1-methylpyrazole (PubChem CID 176827799) has the molecular formula C12H21FN2 and a molecular weight of 212.31 g/mol. Its IUPAC name is 4,5-ditert-butyl-3-fluoro-1-methylpyrazole.

Molecular Properties

Compound Name4,5-ditert-butyl-3-fluoro-1-methylpyrazole
PubChem CID176827799
Molecular FormulaC12H21FN2
Molecular Weight212.31 g/mol
Exact Mass212.17
IUPAC Name4,5-ditert-butyl-3-fluoro-1-methylpyrazole
SMILESCn1nc(F)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C12H21FN2/c1-11(2,3)8-9(12(4,5)6)15(7)14-10(8)13/h1-7H3
InChIKeyJORDCOPBEOQSOB-UHFFFAOYSA-N
XLogP3.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole
CID 154613533
4-tert-butyl-2,3,5,6-tetrafluoropyridine
CID 59773413
5-tert-butyl-3-fluoro-1-methylpyrazole
CID 146376811
4,5-ditert-butyl-3-methyl-1-propylpyrazole
CID 154613438
3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole
CID 147875987
5-bromo-4-tert-butyl-3-chloro-1-methylpyrazole
CID 153449602
2-(5-tert-butyl-1,4-dimethylpyrazol-3-yl)ethanol
CID 161307806
(3-tert-butyl-2-methylindazol-5-yl)methanamine
CID 105471747
4,5-ditert-butyl-3-methyl-1-propan-2-ylpyrazole
CID 154613443
4-tert-butyl-3,5-dimethoxy-1-methylpyrazole
CID 146378445
4-tert-butyl-3-methoxy-1,5-dimethylpyrazole
CID 146379732
2-(4,5-ditert-butyl-3-methylpyrazol-1-yl)-N,N-dimethylethanamine
CID 154613427

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-3-fluoro-1-methylpyrazole?
The IUPAC name of 4,5-ditert-butyl-3-fluoro-1-methylpyrazole (CID 176827799) is 4,5-ditert-butyl-3-fluoro-1-methylpyrazole.
What is the SMILES notation for 4,5-ditert-butyl-3-fluoro-1-methylpyrazole?
The canonical SMILES for 4,5-ditert-butyl-3-fluoro-1-methylpyrazole is Cn1nc(F)c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-3-fluoro-1-methylpyrazole?
The InChIKey is JORDCOPBEOQSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2/c1-11(2,3)8-9(12(4,5)6)15(7)14-10(8)13/h1-7H3.
What are the key properties of 4,5-ditert-butyl-3-fluoro-1-methylpyrazole?
4,5-ditert-butyl-3-fluoro-1-methylpyrazole has a molecular weight of 212.31 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-3-fluoro-1-methylpyrazole is sourced from PubChem (CID 176827799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).