1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole

C21H29BN2O2 — CID 170556507

IUPAC1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
SMILESCc1nn(CC2CC2)c(C)c1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H29BN2O2/c1-14-19(15(2)24(23-14)13-16-10-11-16)17-8-7-9-18(12-17)22-25-20(3,4)21(5,6)26-22/h7-9,12,16H,10-11,13H2,1-6H3
InChIKeyYZVVHHPMUUUZMM-UHFFFAOYSA-N
MW352.29 g/mol
LogP3.88
Rot. Bonds4

About 1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole

1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole (PubChem CID 170556507) has the molecular formula C21H29BN2O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
PubChem CID170556507
Molecular FormulaC21H29BN2O2
Molecular Weight352.29 g/mol
Exact Mass352.23
IUPAC Name1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
SMILESCc1nn(CC2CC2)c(C)c1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H29BN2O2/c1-14-19(15(2)24(23-14)13-16-10-11-16)17-8-7-9-18(12-17)22-25-20(3,4)21(5,6)26-22/h7-9,12,16H,10-11,13H2,1-6H3
InChIKeyYZVVHHPMUUUZMM-UHFFFAOYSA-N
XLogP3.88
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The IUPAC name of 1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole (CID 170556507) is 1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The canonical SMILES for 1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole is Cc1nn(CC2CC2)c(C)c1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The InChIKey is YZVVHHPMUUUZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN2O2/c1-14-19(15(2)24(23-14)13-16-10-11-16)17-8-7-9-18(12-17)22-25-20(3,4)21(5,6)26-22/h7-9,12,16H,10-11,13H2,1-6H3.
What are the key properties of 1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole has a molecular weight of 352.29 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole is sourced from PubChem (CID 170556507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).