2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-methylpyrazol-1-yl)ethanone

C11H11BrF2N4O — CID 4770341

IUPAC2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(C(=O)Cn2nc(C(F)F)c(Br)c2C)c1
InChIInChI=1S/C11H11BrF2N4O/c1-6-3-15-18(4-6)8(19)5-17-7(2)9(12)10(16-17)11(13)14/h3-4,11H,5H2,1-2H3
InChIKeyMNGUWKRZSYDTGU-UHFFFAOYSA-N
MW333.14 g/mol
LogP2.74
Rot. Bonds3

About 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-methylpyrazol-1-yl)ethanone

2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-methylpyrazol-1-yl)ethanone (PubChem CID 4770341) has the molecular formula C11H11BrF2N4O and a molecular weight of 333.14 g/mol. Its IUPAC name is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-methylpyrazol-1-yl)ethanone
PubChem CID4770341
Molecular FormulaC11H11BrF2N4O
Molecular Weight333.14 g/mol
Exact Mass332.01
IUPAC Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(C(=O)Cn2nc(C(F)F)c(Br)c2C)c1
InChIInChI=1S/C11H11BrF2N4O/c1-6-3-15-18(4-6)8(19)5-17-7(2)9(12)10(16-17)11(13)14/h3-4,11H,5H2,1-2H3
InChIKeyMNGUWKRZSYDTGU-UHFFFAOYSA-N
XLogP2.74
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-methylpyrazol-1-yl)ethanone (CID 4770341) is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(C(=O)Cn2nc(C(F)F)c(Br)c2C)c1.
What is the InChIKey of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is MNGUWKRZSYDTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N4O/c1-6-3-15-18(4-6)8(19)5-17-7(2)9(12)10(16-17)11(13)14/h3-4,11H,5H2,1-2H3.
What are the key properties of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-methylpyrazol-1-yl)ethanone?
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 333.14 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 4770341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).