1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole

C18H14F2N2O4S — CID 22909693

IUPAC1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)F)nn2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H14F2N2O4S/c1-27(23,24)13-5-2-11(3-6-13)15-9-14(18(19)20)21-22(15)12-4-7-16-17(8-12)26-10-25-16/h2-9,18H,10H2,1H3
InChIKeyOQGBJHQUIKYWIQ-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.61
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole

1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole (PubChem CID 22909693) has the molecular formula C18H14F2N2O4S and a molecular weight of 392.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole
PubChem CID22909693
Molecular FormulaC18H14F2N2O4S
Molecular Weight392.38 g/mol
Exact Mass392.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)F)nn2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H14F2N2O4S/c1-27(23,24)13-5-2-11(3-6-13)15-9-14(18(19)20)21-22(15)12-4-7-16-17(8-12)26-10-25-16/h2-9,18H,10H2,1H3
InChIKeyOQGBJHQUIKYWIQ-UHFFFAOYSA-N
XLogP3.61
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 18355439
ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
CID 139617799
3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 67736071
4-[3-(difluoromethyl)-5-[2-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]phenol
CID 67804250
2-[3-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 18624104
3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4,5-dihydroimidazol-4-ol
CID 67694340
3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,4-difluorophenyl)pyrazole
CID 10112843
6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole
CID 126669483
2-[3-(difluoromethyl)-5-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine
CID 20601429
4-[5-[5-(1,3-benzodioxol-5-yl)pent-1-enyl]-3-(difluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 174395543
3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)-5-(3,4-dimethylphenyl)pyrazole
CID 22745907
3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol
CID 54416129

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole (CID 22909693) is 1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole is CS(=O)(=O)c1ccc(-c2cc(C(F)F)nn2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is OQGBJHQUIKYWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O4S/c1-27(23,24)13-5-2-11(3-6-13)15-9-14(18(19)20)21-22(15)12-4-7-16-17(8-12)26-10-25-16/h2-9,18H,10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole?
1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 392.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(difluoromethyl)-5-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 22909693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).