(2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid

C12H20BN3O2 — CID 23548987

IUPAC(2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid
SMILESCB(O)N1CCC2(CC1)OCc1c2nn(C)c1C
InChIInChI=1S/C12H20BN3O2/c1-9-10-8-18-12(11(10)14-15(9)3)4-6-16(7-5-12)13(2)17/h17H,4-8H2,1-3H3
InChIKeyAZCVEBNNKQUNFD-UHFFFAOYSA-N
MW249.12 g/mol
LogP0.66
Rot. Bonds1

About (2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid

(2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid (PubChem CID 23548987) has the molecular formula C12H20BN3O2 and a molecular weight of 249.12 g/mol. Its IUPAC name is (2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid.

Molecular Properties

Compound Name(2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid
PubChem CID23548987
Molecular FormulaC12H20BN3O2
Molecular Weight249.12 g/mol
Exact Mass249.16
IUPAC Name(2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid
SMILESCB(O)N1CCC2(CC1)OCc1c2nn(C)c1C
InChIInChI=1S/C12H20BN3O2/c1-9-10-8-18-12(11(10)14-15(9)3)4-6-16(7-5-12)13(2)17/h17H,4-8H2,1-3H3
InChIKeyAZCVEBNNKQUNFD-UHFFFAOYSA-N
XLogP0.66
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanol
CID 97519885
3-(1,1-Difluoroethyl)-1-propan-2-yl-4,6-dihydrofuro[3,4-d]pyrazole
CID 90162129
1,3-diethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]
CID 21983935
1,3-diethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine];dihydrochloride
CID 21983943
tert-butyl 1,3-diethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-carboxylate
CID 21983970
tert-butyl 2,3-diethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-carboxylate
CID 21984000
2,3-diethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]
CID 21984001
(1,3-dimethylspiro[4H-furo[3,4-d]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid
CID 23548973
1,3-dimethylspiro[4H-furo[3,4-d]pyrazole-6,4'-piperidine]
CID 23549003
2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]
CID 23549005
3,6,6-Trimethyl-2-propan-2-yl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 146515996
2-Tert-butyl-3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 153470345

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid?
The IUPAC name of (2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid (CID 23548987) is (2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid.
What is the SMILES notation for (2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid?
The canonical SMILES for (2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid is CB(O)N1CCC2(CC1)OCc1c2nn(C)c1C.
What is the InChIKey of (2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid?
The InChIKey is AZCVEBNNKQUNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BN3O2/c1-9-10-8-18-12(11(10)14-15(9)3)4-6-16(7-5-12)13(2)17/h17H,4-8H2,1-3H3.
What are the key properties of (2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid?
(2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid has a molecular weight of 249.12 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylspiro[4H-furo[3,4-c]pyrazole-6,4'-piperidine]-1'-yl)-methylborinic acid is sourced from PubChem (CID 23548987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).