4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylpyrazole

C10H15BrN2O2 — CID 166160968

IUPAC4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylpyrazole
SMILESCc1nn(C[C@@H]2COC(C)(C)O2)cc1Br
InChIInChI=1S/C10H15BrN2O2/c1-7-9(11)5-13(12-7)4-8-6-14-10(2,3)15-8/h5,8H,4,6H2,1-3H3/t8-/m1/s1
InChIKeyPEGRRPFJENJJRM-MRVPVSSYSA-N
MW275.15 g/mol
LogP2.11
Rot. Bonds2

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

4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylpyrazole (PubChem CID 166160968) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylpyrazole.

Molecular Properties

Compound Name4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylpyrazole
PubChem CID166160968
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Name4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylpyrazole
SMILESCc1nn(C[C@@H]2COC(C)(C)O2)cc1Br
InChIInChI=1S/C10H15BrN2O2/c1-7-9(11)5-13(12-7)4-8-6-14-10(2,3)15-8/h5,8H,4,6H2,1-3H3/t8-/m1/s1
InChIKeyPEGRRPFJENJJRM-MRVPVSSYSA-N
XLogP2.11
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylpyrazole?
The IUPAC name of 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylpyrazole (CID 166160968) is 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylpyrazole.
What is the SMILES notation for 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylpyrazole?
The canonical SMILES for 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylpyrazole is Cc1nn(C[C@@H]2COC(C)(C)O2)cc1Br.
What is the InChIKey of 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylpyrazole?
The InChIKey is PEGRRPFJENJJRM-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15BrN2O2/c1-7-9(11)5-13(12-7)4-8-6-14-10(2,3)15-8/h5,8H,4,6H2,1-3H3/t8-/m1/s1.
What are the key properties of 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylpyrazole?
4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylpyrazole has a molecular weight of 275.15 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methylpyrazole is sourced from PubChem (CID 166160968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).