4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole

C22H31FN2O — CID 154613511

IUPAC4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole
SMILESCC(C)(C)c1c(C2CCOCC2)nn(-c2ccc(F)cc2)c1C(C)(C)C
InChIInChI=1S/C22H31FN2O/c1-21(2,3)18-19(15-11-13-26-14-12-15)24-25(20(18)22(4,5)6)17-9-7-16(23)8-10-17/h7-10,15H,11-14H2,1-6H3
InChIKeyXTUBDKRVCANSNJ-UHFFFAOYSA-N
MW358.50 g/mol
LogP5.50
Rot. Bonds2

About 4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole

4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole (PubChem CID 154613511) has the molecular formula C22H31FN2O and a molecular weight of 358.50 g/mol. Its IUPAC name is 4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole
PubChem CID154613511
Molecular FormulaC22H31FN2O
Molecular Weight358.50 g/mol
Exact Mass358.24
IUPAC Name4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole
SMILESCC(C)(C)c1c(C2CCOCC2)nn(-c2ccc(F)cc2)c1C(C)(C)C
InChIInChI=1S/C22H31FN2O/c1-21(2,3)18-19(15-11-13-26-14-12-15)24-25(20(18)22(4,5)6)17-9-7-16(23)8-10-17/h7-10,15H,11-14H2,1-6H3
InChIKeyXTUBDKRVCANSNJ-UHFFFAOYSA-N
XLogP5.50
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4,5-ditert-butyl-1-cyclopropylpyrazol-3-yl)methyl]morpholine;2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethanol;1-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-4,4-difluoropiperidine;(2R,6S)-4-[2-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)ethyl]-2,6-dimethylmorpholine;(2R,6S)-4-[3-(4,5-ditert-butyl-3-ethylpyrazol-1-yl)propyl]-2,6-dimethylmorpholine;4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole;(4,5-ditert-butyl-1-methylpyrazol-3-yl)methanol;(2R,6S)-4-[(4,5-ditert-butyl-1-methylpyrazol-3-yl)methyl]-2,6-dimethylmorpholine
CID 159879622
6-(2,6-difluorophenyl)-1-(4-fluorophenyl)-5-hydroxy-3-(oxan-4-yl)-7H-pyrazolo[5,4-b]pyridin-4-one
CID 152643842
4-tert-butyl-1-cyclopropyl-3-(oxan-4-yl)-5-propan-2-ylpyrazole
CID 142466762
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742570
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]oxolane-3-carboxamide
CID 75921275
4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol
CID 123646164
ethyl 5-amino-3-cyclopentyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22309747
3-cyclobutyl-1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)pyrazolo[4,3-c]pyridine-6-carboxylic acid
CID 140862942
4-amino-1-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-3-(oxan-4-yl)pyrazole-5-carboxylic acid
CID 165037096
3-cyclopropyl-1-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
CID 42819806
3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3330730
3-tert-butyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82586985

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole?
The IUPAC name of 4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole (CID 154613511) is 4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole.
What is the SMILES notation for 4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole?
The canonical SMILES for 4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole is CC(C)(C)c1c(C2CCOCC2)nn(-c2ccc(F)cc2)c1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole?
The InChIKey is XTUBDKRVCANSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O/c1-21(2,3)18-19(15-11-13-26-14-12-15)24-25(20(18)22(4,5)6)17-9-7-16(23)8-10-17/h7-10,15H,11-14H2,1-6H3.
What are the key properties of 4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole?
4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole has a molecular weight of 358.50 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1-(4-fluorophenyl)-3-(oxan-4-yl)pyrazole is sourced from PubChem (CID 154613511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).