4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole

C11H8F2N2O2 — CID 58641815

IUPAC4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole
SMILESCn1cc(-c2ccc3c(c2)OC(F)(F)O3)cn1
InChIInChI=1S/C11H8F2N2O2/c1-15-6-8(5-14-15)7-2-3-9-10(4-7)17-11(12,13)16-9/h2-6H,1H3
InChIKeyFFMUIVGWYNVDGH-UHFFFAOYSA-N
MW238.19 g/mol
LogP2.41
Rot. Bonds1

About 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole

4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole (PubChem CID 58641815) has the molecular formula C11H8F2N2O2 and a molecular weight of 238.19 g/mol. Its IUPAC name is 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole
PubChem CID58641815
Molecular FormulaC11H8F2N2O2
Molecular Weight238.19 g/mol
Exact Mass238.06
IUPAC Name4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole
SMILESCn1cc(-c2ccc3c(c2)OC(F)(F)O3)cn1
InChIInChI=1S/C11H8F2N2O2/c1-15-6-8(5-14-15)7-2-3-9-10(4-7)17-11(12,13)16-9/h2-6H,1H3
InChIKeyFFMUIVGWYNVDGH-UHFFFAOYSA-N
XLogP2.41
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 118693272
1'-methyl-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 143739831
3-methyl-5-(1-methylpyrazol-4-yl)-2,1-benzoxazole
CID 23537432
1-methyl-4-(4-phenylphenyl)pyrazole
CID 135064285
trans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95234868
3-(1-methylpyrazol-4-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
CID 123423735
5-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole
CID 155277374
3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole
CID 157423852
2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile
CID 58540875
4-(4-chlorophenyl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrazole-1-carboxamide
CID 57114054
2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid
CID 39826399
7-(1-methylpyrazol-4-yl)isoquinoline
CID 134091205

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole?
The IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole (CID 58641815) is 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole.
What is the SMILES notation for 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole?
The canonical SMILES for 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole is Cn1cc(-c2ccc3c(c2)OC(F)(F)O3)cn1.
What is the InChIKey of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole?
The InChIKey is FFMUIVGWYNVDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O2/c1-15-6-8(5-14-15)7-2-3-9-10(4-7)17-11(12,13)16-9/h2-6H,1H3.
What are the key properties of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole?
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole has a molecular weight of 238.19 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole is sourced from PubChem (CID 58641815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).