7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]

C18H27BFN3O3 — CID 171114077

IUPAC7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]
SMILESCn1cc2c(n1)C(=C(F)B1OC(C)(C)C(C)(C)O1)CC1(CCNCC1)O2
InChIInChI=1S/C18H27BFN3O3/c1-16(2)17(3,4)26-19(25-16)15(20)12-10-18(6-8-21-9-7-18)24-13-11-23(5)22-14(12)13/h11,21H,6-10H2,1-5H3
InChIKeyHZTYEWUBNCQWIM-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.64
Rot. Bonds1

About 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]

7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine] (PubChem CID 171114077) has the molecular formula C18H27BFN3O3 and a molecular weight of 363.24 g/mol. Its IUPAC name is 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine].

Molecular Properties

Compound Name7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]
PubChem CID171114077
Molecular FormulaC18H27BFN3O3
Molecular Weight363.24 g/mol
Exact Mass363.21
IUPAC Name7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]
SMILESCn1cc2c(n1)C(=C(F)B1OC(C)(C)C(C)(C)O1)CC1(CCNCC1)O2
InChIInChI=1S/C18H27BFN3O3/c1-16(2)17(3,4)26-19(25-16)15(20)12-10-18(6-8-21-9-7-18)24-13-11-23(5)22-14(12)13/h11,21H,6-10H2,1-5H3
InChIKeyHZTYEWUBNCQWIM-UHFFFAOYSA-N
XLogP2.64
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine] with MolForge

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Related Compounds

6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine]
CID 171113481
2-[fluoro(spiro[3H-chromene-2,1'-cyclopentane]-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114452
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol
CID 171113848
6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine]
CID 171113486
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine]
CID 171113490
1,3-dimethylspiro[6H-pyrano[2,3-d]pyrazole-5,4'-piperidine]-7-one;hydrochloride
CID 177063240
2-methylspiro[4,6-dihydroindazole-5,4'-piperidine]-7-one;hydrobromide
CID 177063257
3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazole
CID 151510962
4-fluorospiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]
CID 167058054
6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline
CID 171112823
2-[(4,4-difluorocyclohexylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114561
5-methylspiro[3H-1-benzofuran-2,4'-piperidine]
CID 59833648

Frequently Asked Questions

What is the IUPAC name of 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]?
The IUPAC name of 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine] (CID 171114077) is 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine].
What is the SMILES notation for 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]?
The canonical SMILES for 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine] is Cn1cc2c(n1)C(=C(F)B1OC(C)(C)C(C)(C)O1)CC1(CCNCC1)O2.
What is the InChIKey of 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]?
The InChIKey is HZTYEWUBNCQWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BFN3O3/c1-16(2)17(3,4)26-19(25-16)15(20)12-10-18(6-8-21-9-7-18)24-13-11-23(5)22-14(12)13/h11,21H,6-10H2,1-5H3.
What are the key properties of 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]?
7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine] has a molecular weight of 363.24 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine] is sourced from PubChem (CID 171114077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).