[1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]boronic acid

C13H21BF2N2O2 — CID 169249404

IUPAC[1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]boronic acid
SMILESCC(C)(C)n1cc(B(O)O)c(C2CCC(F)(F)CC2)n1
InChIInChI=1S/C13H21BF2N2O2/c1-12(2,3)18-8-10(14(19)20)11(17-18)9-4-6-13(15,16)7-5-9/h8-9,19-20H,4-7H2,1-3H3
InChIKeyPLWOBJXBOBTGRC-UHFFFAOYSA-N
MW286.13 g/mol
LogP1.61
Rot. Bonds2

About [1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]boronic acid

[1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]boronic acid (PubChem CID 169249404) has the molecular formula C13H21BF2N2O2 and a molecular weight of 286.13 g/mol. Its IUPAC name is [1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]boronic acid
PubChem CID169249404
Molecular FormulaC13H21BF2N2O2
Molecular Weight286.13 g/mol
Exact Mass286.17
IUPAC Name[1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]boronic acid
SMILESCC(C)(C)n1cc(B(O)O)c(C2CCC(F)(F)CC2)n1
InChIInChI=1S/C13H21BF2N2O2/c1-12(2,3)18-8-10(14(19)20)11(17-18)9-4-6-13(15,16)7-5-9/h8-9,19-20H,4-7H2,1-3H3
InChIKeyPLWOBJXBOBTGRC-UHFFFAOYSA-N
XLogP1.61
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-2-(4,4-difluorocyclohexyl)-5-methylpyridine-3-carboxylic acid
CID 169248978
3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole
CID 175828677
(2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine
CID 157275140
5-(4,4-difluorocyclohexyl)-2-methyltriazole-4-carboxamide
CID 175584216
2-(4,4-difluorocyclohexyl)pyridine-3,4-diamine
CID 140912981
tert-butyl N-[2-(4,4-difluorocyclohexyl)-4-(4-fluoropyrazol-1-yl)-3-pyridinyl]carbamate
CID 168743235
4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole
CID 146367376
2-(4,4-difluorocyclohexyl)-3-fluoro-5-methylpyridine
CID 162444423
5-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazol-3-amine
CID 104605344
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide
CID 171512353
4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid
CID 169248981
1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-4-(trifluoromethyl)pyrazole
CID 175828652

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]boronic acid?
The IUPAC name of [1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]boronic acid (CID 169249404) is [1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]boronic acid is CC(C)(C)n1cc(B(O)O)c(C2CCC(F)(F)CC2)n1.
What is the InChIKey of [1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]boronic acid?
The InChIKey is PLWOBJXBOBTGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BF2N2O2/c1-12(2,3)18-8-10(14(19)20)11(17-18)9-4-6-13(15,16)7-5-9/h8-9,19-20H,4-7H2,1-3H3.
What are the key properties of [1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]boronic acid?
[1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]boronic acid has a molecular weight of 286.13 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-(4,4-difluorocyclohexyl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 169249404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).