4-tert-butyl-5-(4-cyclopropyl-2-fluorophenyl)-1-(oxan-4-yl)pyrazole

C21H27FN2O — CID 156729980

IUPAC4-tert-butyl-5-(4-cyclopropyl-2-fluorophenyl)-1-(oxan-4-yl)pyrazole
SMILESCC(C)(C)c1cnn(C2CCOCC2)c1-c1ccc(C2CC2)cc1F
InChIInChI=1S/C21H27FN2O/c1-21(2,3)18-13-23-24(16-8-10-25-11-9-16)20(18)17-7-6-15(12-19(17)22)14-4-5-14/h6-7,12-14,16H,4-5,8-11H2,1-3H3
InChIKeyGMZUSNMOKHURPS-UHFFFAOYSA-N
MW342.46 g/mol
LogP5.22
Rot. Bonds3

About 4-tert-butyl-5-(4-cyclopropyl-2-fluorophenyl)-1-(oxan-4-yl)pyrazole

4-tert-butyl-5-(4-cyclopropyl-2-fluorophenyl)-1-(oxan-4-yl)pyrazole (PubChem CID 156729980) has the molecular formula C21H27FN2O and a molecular weight of 342.46 g/mol. Its IUPAC name is 4-tert-butyl-5-(4-cyclopropyl-2-fluorophenyl)-1-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name4-tert-butyl-5-(4-cyclopropyl-2-fluorophenyl)-1-(oxan-4-yl)pyrazole
PubChem CID156729980
Molecular FormulaC21H27FN2O
Molecular Weight342.46 g/mol
Exact Mass342.21
IUPAC Name4-tert-butyl-5-(4-cyclopropyl-2-fluorophenyl)-1-(oxan-4-yl)pyrazole
SMILESCC(C)(C)c1cnn(C2CCOCC2)c1-c1ccc(C2CC2)cc1F
InChIInChI=1S/C21H27FN2O/c1-21(2,3)18-13-23-24(16-8-10-25-11-9-16)20(18)17-7-6-15(12-19(17)22)14-4-5-14/h6-7,12-14,16H,4-5,8-11H2,1-3H3
InChIKeyGMZUSNMOKHURPS-UHFFFAOYSA-N
XLogP5.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(6-bromo-2-fluoro-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]ethanone
CID 167531567
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CID 144902495
1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 91439286
5-(2-fluorophenyl)-6-methoxy-1-(oxan-4-yl)indazole
CID 170557163
5-[[2-fluoro-4-(oxan-4-yl)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 154869333
5-methyl-1-(oxan-4-yl)pyrazol-4-amine
CID 69281503
4-cyclopropyl-2,6-difluoro-N-methylaniline
CID 177162139
5-methyl-1-(oxan-4-yl)pyrazol-4-amine;hydrochloride
CID 172907955
[5-fluoro-1-(oxan-4-yl)pyrazol-4-yl]methanamine
CID 115021653
4-tert-butyl-1-cyclohexyl-5-(trifluoromethyl)pyrazole
CID 58504365
6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene
CID 139961787
4-cyclopropyl-2-fluoro-1-methylbenzene;ethane
CID 177038852

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(4-cyclopropyl-2-fluorophenyl)-1-(oxan-4-yl)pyrazole?
The IUPAC name of 4-tert-butyl-5-(4-cyclopropyl-2-fluorophenyl)-1-(oxan-4-yl)pyrazole (CID 156729980) is 4-tert-butyl-5-(4-cyclopropyl-2-fluorophenyl)-1-(oxan-4-yl)pyrazole.
What is the SMILES notation for 4-tert-butyl-5-(4-cyclopropyl-2-fluorophenyl)-1-(oxan-4-yl)pyrazole?
The canonical SMILES for 4-tert-butyl-5-(4-cyclopropyl-2-fluorophenyl)-1-(oxan-4-yl)pyrazole is CC(C)(C)c1cnn(C2CCOCC2)c1-c1ccc(C2CC2)cc1F.
What is the InChIKey of 4-tert-butyl-5-(4-cyclopropyl-2-fluorophenyl)-1-(oxan-4-yl)pyrazole?
The InChIKey is GMZUSNMOKHURPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O/c1-21(2,3)18-13-23-24(16-8-10-25-11-9-16)20(18)17-7-6-15(12-19(17)22)14-4-5-14/h6-7,12-14,16H,4-5,8-11H2,1-3H3.
What are the key properties of 4-tert-butyl-5-(4-cyclopropyl-2-fluorophenyl)-1-(oxan-4-yl)pyrazole?
4-tert-butyl-5-(4-cyclopropyl-2-fluorophenyl)-1-(oxan-4-yl)pyrazole has a molecular weight of 342.46 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(4-cyclopropyl-2-fluorophenyl)-1-(oxan-4-yl)pyrazole is sourced from PubChem (CID 156729980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).