4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole

C11H17BrN2O2 — CID 123966255

IUPAC4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(CC2COC(C)(C)O2)c(C)c1Br
InChIInChI=1S/C11H17BrN2O2/c1-7-10(12)8(2)14(13-7)5-9-6-15-11(3,4)16-9/h9H,5-6H2,1-4H3
InChIKeyNPVICWUXFYMJPD-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.41
Rot. Bonds2

About 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole

4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole (PubChem CID 123966255) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole
PubChem CID123966255
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(CC2COC(C)(C)O2)c(C)c1Br
InChIInChI=1S/C11H17BrN2O2/c1-7-10(12)8(2)14(13-7)5-9-6-15-11(3,4)16-9/h9H,5-6H2,1-4H3
InChIKeyNPVICWUXFYMJPD-UHFFFAOYSA-N
XLogP2.41
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole (CID 123966255) is 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole is Cc1nn(CC2COC(C)(C)O2)c(C)c1Br.
What is the InChIKey of 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole?
The InChIKey is NPVICWUXFYMJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-7-10(12)8(2)14(13-7)5-9-6-15-11(3,4)16-9/h9H,5-6H2,1-4H3.
What are the key properties of 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole?
4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole has a molecular weight of 289.17 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 123966255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).