3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C13H19BF2N2O2 — CID 174054255

IUPAC3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCc1[nH]nc(C2CC2(F)F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H19BF2N2O2/c1-7-9(10(18-17-7)8-6-13(8,15)16)14-19-11(2,3)12(4,5)20-14/h8H,6H2,1-5H3,(H,17,18)
InChIKeyWAIZCCPNLDBGAN-UHFFFAOYSA-N
MW284.12 g/mol
LogP2.14
Rot. Bonds2

About 3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 174054255) has the molecular formula C13H19BF2N2O2 and a molecular weight of 284.12 g/mol. Its IUPAC name is 3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID174054255
Molecular FormulaC13H19BF2N2O2
Molecular Weight284.12 g/mol
Exact Mass284.15
IUPAC Name3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCc1[nH]nc(C2CC2(F)F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H19BF2N2O2/c1-7-9(10(18-17-7)8-6-13(8,15)16)14-19-11(2,3)12(4,5)20-14/h8H,6H2,1-5H3,(H,17,18)
InChIKeyWAIZCCPNLDBGAN-UHFFFAOYSA-N
XLogP2.14
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.12
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 174054255) is 3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is Cc1[nH]nc(C2CC2(F)F)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is WAIZCCPNLDBGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BF2N2O2/c1-7-9(10(18-17-7)8-6-13(8,15)16)14-19-11(2,3)12(4,5)20-14/h8H,6H2,1-5H3,(H,17,18).
What are the key properties of 3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 284.12 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluorocyclopropyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 174054255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).