1-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C26H36BN3O2 — CID 175097329

IUPAC1-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(C3CC(N4CCCC4c4ccccc4C4CC4)C3)c2)OC1(C)C
InChIInChI=1S/C26H36BN3O2/c1-25(2)26(3,4)32-27(31-25)19-16-28-30(17-19)21-14-20(15-21)29-13-7-10-24(29)23-9-6-5-8-22(23)18-11-12-18/h5-6,8-9,16-18,20-21,24H,7,10-15H2,1-4H3
InChIKeyHLBAVHLTDBWVLM-UHFFFAOYSA-N
MW433.41 g/mol
LogP4.60
Rot. Bonds5

About 1-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 175097329) has the molecular formula C26H36BN3O2 and a molecular weight of 433.41 g/mol. Its IUPAC name is 1-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID175097329
Molecular FormulaC26H36BN3O2
Molecular Weight433.41 g/mol
Exact Mass433.29
IUPAC Name1-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(C3CC(N4CCCC4c4ccccc4C4CC4)C3)c2)OC1(C)C
InChIInChI=1S/C26H36BN3O2/c1-25(2)26(3,4)32-27(31-25)19-16-28-30(17-19)21-14-20(15-21)29-13-7-10-24(29)23-9-6-5-8-22(23)18-11-12-18/h5-6,8-9,16-18,20-21,24H,7,10-15H2,1-4H3
InChIKeyHLBAVHLTDBWVLM-UHFFFAOYSA-N
XLogP4.60
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.60
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-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 155626881
1-(oxan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66520913
CID 164585973
CID 164585973
1-[(3S)-pyrrolidin-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 99866972
1-(2,2-dimethylcyclopentyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 140824964
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
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine
CID 67363598
tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane
CID 162725493
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
N-(2-methoxyphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxamide
CID 166595317

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 175097329) is 1-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(C3CC(N4CCCC4c4ccccc4C4CC4)C3)c2)OC1(C)C.
What is the InChIKey of 1-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is HLBAVHLTDBWVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BN3O2/c1-25(2)26(3,4)32-27(31-25)19-16-28-30(17-19)21-14-20(15-21)29-13-7-10-24(29)23-9-6-5-8-22(23)18-11-12-18/h5-6,8-9,16-18,20-21,24H,7,10-15H2,1-4H3.
What are the key properties of 1-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 433.41 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 175097329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).