3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole

C11H13BrF2N4 — CID 164719022

IUPAC3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole
SMILESCc1nn(CC(F)F)cc1Cc1cn(C)nc1Br
InChIInChI=1S/C11H13BrF2N4/c1-7-8(5-18(15-7)6-10(13)14)3-9-4-17(2)16-11(9)12/h4-5,10H,3,6H2,1-2H3
InChIKeyGQDGMZWWFLYAED-UHFFFAOYSA-N
MW319.15 g/mol
LogP2.54
Rot. Bonds4

About 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole

3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole (PubChem CID 164719022) has the molecular formula C11H13BrF2N4 and a molecular weight of 319.15 g/mol. Its IUPAC name is 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole
PubChem CID164719022
Molecular FormulaC11H13BrF2N4
Molecular Weight319.15 g/mol
Exact Mass318.03
IUPAC Name3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole
SMILESCc1nn(CC(F)F)cc1Cc1cn(C)nc1Br
InChIInChI=1S/C11H13BrF2N4/c1-7-8(5-18(15-7)6-10(13)14)3-9-4-17(2)16-11(9)12/h4-5,10H,3,6H2,1-2H3
InChIKeyGQDGMZWWFLYAED-UHFFFAOYSA-N
XLogP2.54
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole?
The IUPAC name of 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole (CID 164719022) is 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole is Cc1nn(CC(F)F)cc1Cc1cn(C)nc1Br.
What is the InChIKey of 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole?
The InChIKey is GQDGMZWWFLYAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N4/c1-7-8(5-18(15-7)6-10(13)14)3-9-4-17(2)16-11(9)12/h4-5,10H,3,6H2,1-2H3.
What are the key properties of 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole?
3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole has a molecular weight of 319.15 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 164719022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).