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

C13H21BN2O2 — CID 135085525

IUPAC3-cyclopropyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCc1[nH]nc(C2CC2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H21BN2O2/c1-8-10(11(16-15-8)9-6-7-9)14-17-12(2,3)13(4,5)18-14/h9H,6-7H2,1-5H3,(H,15,16)
InChIKeyTVQVVXDHYCEJGT-UHFFFAOYSA-N
MW248.13 g/mol
LogP1.89
Rot. Bonds2

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

3-cyclopropyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 135085525) has the molecular formula C13H21BN2O2 and a molecular weight of 248.13 g/mol. Its IUPAC name is 3-cyclopropyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name3-cyclopropyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID135085525
Molecular FormulaC13H21BN2O2
Molecular Weight248.13 g/mol
Exact Mass248.17
IUPAC Name3-cyclopropyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCc1[nH]nc(C2CC2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H21BN2O2/c1-8-10(11(16-15-8)9-6-7-9)14-17-12(2,3)13(4,5)18-14/h9H,6-7H2,1-5H3,(H,15,16)
InChIKeyTVQVVXDHYCEJGT-UHFFFAOYSA-N
XLogP1.89
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 3-cyclopropyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 135085525) is 3-cyclopropyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 3-cyclopropyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 3-cyclopropyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is Cc1[nH]nc(C2CC2)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-cyclopropyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is TVQVVXDHYCEJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN2O2/c1-8-10(11(16-15-8)9-6-7-9)14-17-12(2,3)13(4,5)18-14/h9H,6-7H2,1-5H3,(H,15,16).
What are the key properties of 3-cyclopropyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
3-cyclopropyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 248.13 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 135085525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).