4-bromo-3,5-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrazole

C11H13BrN2O — CID 62129091

IUPAC4-bromo-3,5-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrazole
SMILESCc1ccc(Cn2nc(C)c(Br)c2C)o1
InChIInChI=1S/C11H13BrN2O/c1-7-4-5-10(15-7)6-14-9(3)11(12)8(2)13-14/h4-5H,6H2,1-3H3
InChIKeyXCHGCPSPCHSHJC-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.21
Rot. Bonds2

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

4-bromo-3,5-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrazole (PubChem CID 62129091) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrazole
PubChem CID62129091
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name4-bromo-3,5-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrazole
SMILESCc1ccc(Cn2nc(C)c(Br)c2C)o1
InChIInChI=1S/C11H13BrN2O/c1-7-4-5-10(15-7)6-14-9(3)11(12)8(2)13-14/h4-5H,6H2,1-3H3
InChIKeyXCHGCPSPCHSHJC-UHFFFAOYSA-N
XLogP3.21
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrazole?
The IUPAC name of 4-bromo-3,5-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrazole (CID 62129091) is 4-bromo-3,5-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-3,5-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrazole?
The canonical SMILES for 4-bromo-3,5-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrazole is Cc1ccc(Cn2nc(C)c(Br)c2C)o1.
What is the InChIKey of 4-bromo-3,5-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrazole?
The InChIKey is XCHGCPSPCHSHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-7-4-5-10(15-7)6-14-9(3)11(12)8(2)13-14/h4-5H,6H2,1-3H3.
What are the key properties of 4-bromo-3,5-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrazole?
4-bromo-3,5-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrazole has a molecular weight of 269.14 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-1-[(5-methylfuran-2-yl)methyl]pyrazole is sourced from PubChem (CID 62129091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).