1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C15H27BN2O2 — CID 140824969

IUPAC1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)C[C@H](C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C15H27BN2O2/c1-11(2)8-12(3)18-10-13(9-17-18)16-19-14(4,5)15(6,7)20-16/h9-12H,8H2,1-7H3/t12-/m0/s1
InChIKeyMOTGHCGCHYLZMI-LBPRGKRZSA-N
MW278.20 g/mol
LogP2.79
Rot. Bonds4

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

1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 140824969) has the molecular formula C15H27BN2O2 and a molecular weight of 278.20 g/mol. Its IUPAC name is 1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID140824969
Molecular FormulaC15H27BN2O2
Molecular Weight278.20 g/mol
Exact Mass278.22
IUPAC Name1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)C[C@H](C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C15H27BN2O2/c1-11(2)8-12(3)18-10-13(9-17-18)16-19-14(4,5)15(6,7)20-16/h9-12H,8H2,1-7H3/t12-/m0/s1
InChIKeyMOTGHCGCHYLZMI-LBPRGKRZSA-N
XLogP2.79
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 52.79
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

N,N-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine
CID 172738407
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2759392
4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole
CID 174032713
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate
CID 59492972
N-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine
CID 70868332
1-[(4-propan-2-ylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 137333341
1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 56965771
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-ol
CID 123868191
1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164531176
1-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 53407213

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 140824969) is 1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)C[C@H](C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is MOTGHCGCHYLZMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H27BN2O2/c1-11(2)8-12(3)18-10-13(9-17-18)16-19-14(4,5)15(6,7)20-16/h9-12H,8H2,1-7H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 278.20 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 140824969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).