1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C14H21BF2N2O2 — CID 134129804

IUPAC1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CC3CC(F)(F)C3)c2)OC1(C)C
InChIInChI=1S/C14H21BF2N2O2/c1-12(2)13(3,4)21-15(20-12)11-7-18-19(9-11)8-10-5-14(16,17)6-10/h7,9-10H,5-6,8H2,1-4H3
InChIKeyIFSKENZQDQCALU-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.23
Rot. Bonds3

About 1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 134129804) has the molecular formula C14H21BF2N2O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID134129804
Molecular FormulaC14H21BF2N2O2
Molecular Weight298.14 g/mol
Exact Mass298.17
IUPAC Name1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CC3CC(F)(F)C3)c2)OC1(C)C
InChIInChI=1S/C14H21BF2N2O2/c1-12(2)13(3,4)21-15(20-12)11-7-18-19(9-11)8-10-5-14(16,17)6-10/h7,9-10H,5-6,8H2,1-4H3
InChIKeyIFSKENZQDQCALU-UHFFFAOYSA-N
XLogP2.23
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 53407213
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine
CID 142458257
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2759392
1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 86700079
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664
tert-butyl (2S,6R)-2,6-dimethyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 142458156
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]pyrazole
CID 142603774
1-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 171548959
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
1-[(3,3-difluorocyclobutyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164653416
1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 123971222
1-(3,3-difluoro-2,2-dimethylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 142510572

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 134129804) is 1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(CC3CC(F)(F)C3)c2)OC1(C)C.
What is the InChIKey of 1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is IFSKENZQDQCALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BF2N2O2/c1-12(2)13(3,4)21-15(20-12)11-7-18-19(9-11)8-10-5-14(16,17)6-10/h7,9-10H,5-6,8H2,1-4H3.
What are the key properties of 1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 298.14 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 134129804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).