CID 164585973

C12H19B2N3O2 — CID 164585973

IUPAC—
SMILES[B]N1CC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C12H19B2N3O2/c1-11(2)12(3,4)19-14(18-11)9-5-15-17(6-9)10-7-16(13)8-10/h5-6,10H,7-8H2,1-4H3
InChIKeyFIBUVYULBWUVCN-UHFFFAOYSA-N
MW258.93 g/mol
LogP0.12
Rot. Bonds2

About CID 164585973

CID 164585973 (PubChem CID 164585973) has the molecular formula C12H19B2N3O2 and a molecular weight of 258.93 g/mol.

Molecular Properties

Compound NameCID 164585973
PubChem CID164585973
Molecular FormulaC12H19B2N3O2
Molecular Weight258.93 g/mol
Exact Mass259.17
IUPAC Name—
SMILES[B]N1CC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C12H19B2N3O2/c1-11(2)12(3,4)19-14(18-11)9-5-15-17(6-9)10-7-16(13)8-10/h5-6,10H,7-8H2,1-4H3
InChIKeyFIBUVYULBWUVCN-UHFFFAOYSA-N
XLogP0.12
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.93
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane
CID 168945337
1-[(3S)-pyrrolidin-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 99866972
1-(oxan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66520913
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 67050635
(3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 99775691
1-(2,2-dimethylcyclopentyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 140824964
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine
CID 67363598
1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 155626881
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-2-carboxylate
CID 68640398
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine)
CID 158230796
tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 121225972
2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 53418186

Frequently Asked Questions

What is the IUPAC name of CID 164585973?
The IUPAC name of CID 164585973 (CID 164585973) is not available.
What is the SMILES notation for CID 164585973?
The canonical SMILES for CID 164585973 is [B]N1CC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1.
What is the InChIKey of CID 164585973?
The InChIKey is FIBUVYULBWUVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19B2N3O2/c1-11(2)12(3,4)19-14(18-11)9-5-15-17(6-9)10-7-16(13)8-10/h5-6,10H,7-8H2,1-4H3.
What are the key properties of CID 164585973?
CID 164585973 has a molecular weight of 258.93 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164585973 is sourced from PubChem (CID 164585973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).