4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole

C13H23BN2O2 — CID 174032713

IUPAC4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole
SMILESCCC1(C)OB(c2cnn(C(C)C)c2)OC1(C)C
InChIInChI=1S/C13H23BN2O2/c1-7-13(6)12(4,5)17-14(18-13)11-8-15-16(9-11)10(2)3/h8-10H,7H2,1-6H3
InChIKeyPHBNNFOCHLEWHS-UHFFFAOYSA-N
MW250.15 g/mol
LogP2.15
Rot. Bonds3

About 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole

4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole (PubChem CID 174032713) has the molecular formula C13H23BN2O2 and a molecular weight of 250.15 g/mol. Its IUPAC name is 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole
PubChem CID174032713
Molecular FormulaC13H23BN2O2
Molecular Weight250.15 g/mol
Exact Mass250.19
IUPAC Name4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole
SMILESCCC1(C)OB(c2cnn(C(C)C)c2)OC1(C)C
InChIInChI=1S/C13H23BN2O2/c1-7-13(6)12(4,5)17-14(18-13)11-8-15-16(9-11)10(2)3/h8-10H,7H2,1-6H3
InChIKeyPHBNNFOCHLEWHS-UHFFFAOYSA-N
XLogP2.15
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole
CID 146695577
1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 140824969
N,N-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine
CID 172738407
ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate
CID 59492972
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2759392
N-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine
CID 70868332
4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole
CID 156792838
bis(phosphanyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 123424092
4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 162685531
2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane
CID 163932878
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole?
The IUPAC name of 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole (CID 174032713) is 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole?
The canonical SMILES for 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole is CCC1(C)OB(c2cnn(C(C)C)c2)OC1(C)C.
What is the InChIKey of 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole?
The InChIKey is PHBNNFOCHLEWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BN2O2/c1-7-13(6)12(4,5)17-14(18-13)11-8-15-16(9-11)10(2)3/h8-10H,7H2,1-6H3.
What are the key properties of 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole?
4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole has a molecular weight of 250.15 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 174032713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).