1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C20H27BN2O3 — CID 155626881

IUPAC1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(C3CC(OCc4ccccc4)C3)c2)OC1(C)C
InChIInChI=1S/C20H27BN2O3/c1-19(2)20(3,4)26-21(25-19)16-12-22-23(13-16)17-10-18(11-17)24-14-15-8-6-5-7-9-15/h5-9,12-13,17-18H,10-11,14H2,1-4H3
InChIKeyKTOLJUQGGULYDQ-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.10
Rot. Bonds5

About 1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 155626881) has the molecular formula C20H27BN2O3 and a molecular weight of 354.26 g/mol. Its IUPAC name is 1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID155626881
Molecular FormulaC20H27BN2O3
Molecular Weight354.26 g/mol
Exact Mass354.21
IUPAC Name1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(C3CC(OCc4ccccc4)C3)c2)OC1(C)C
InChIInChI=1S/C20H27BN2O3/c1-19(2)20(3,4)26-21(25-19)16-12-22-23(13-16)17-10-18(11-17)24-14-15-8-6-5-7-9-15/h5-9,12-13,17-18H,10-11,14H2,1-4H3
InChIKeyKTOLJUQGGULYDQ-UHFFFAOYSA-N
XLogP3.10
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 155626881) is 1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(C3CC(OCc4ccccc4)C3)c2)OC1(C)C.
What is the InChIKey of 1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is KTOLJUQGGULYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN2O3/c1-19(2)20(3,4)26-21(25-19)16-12-22-23(13-16)17-10-18(11-17)24-14-15-8-6-5-7-9-15/h5-9,12-13,17-18H,10-11,14H2,1-4H3.
What are the key properties of 1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 354.26 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 155626881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).