(2R)-1-[4-(difluoromethoxy)-3-(1-methyl-4-pyrazol-1-ylpyrazol-3-yl)phenyl]sulfonylpropan-2-ol

C17H18F2N4O4S — CID 155415344

IUPAC(2R)-1-[4-(difluoromethoxy)-3-(1-methyl-4-pyrazol-1-ylpyrazol-3-yl)phenyl]sulfonylpropan-2-ol
SMILESC[C@@H](O)CS(=O)(=O)c1ccc(OC(F)F)c(-c2nn(C)cc2-n2cccn2)c1
InChIInChI=1S/C17H18F2N4O4S/c1-11(24)10-28(25,26)12-4-5-15(27-17(18)19)13(8-12)16-14(9-22(2)21-16)23-7-3-6-20-23/h3-9,11,17,24H,10H2,1-2H3/t11-/m1/s1
InChIKeyRLRZFDUWCBTMGG-LLVKDONJSA-N
MW412.42 g/mol
LogP2.03
Rot. Bonds7

About (2R)-1-[4-(difluoromethoxy)-3-(1-methyl-4-pyrazol-1-ylpyrazol-3-yl)phenyl]sulfonylpropan-2-ol

(2R)-1-[4-(difluoromethoxy)-3-(1-methyl-4-pyrazol-1-ylpyrazol-3-yl)phenyl]sulfonylpropan-2-ol (PubChem CID 155415344) has the molecular formula C17H18F2N4O4S and a molecular weight of 412.42 g/mol. Its IUPAC name is (2R)-1-[4-(difluoromethoxy)-3-(1-methyl-4-pyrazol-1-ylpyrazol-3-yl)phenyl]sulfonylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(difluoromethoxy)-3-(1-methyl-4-pyrazol-1-ylpyrazol-3-yl)phenyl]sulfonylpropan-2-ol
PubChem CID155415344
Molecular FormulaC17H18F2N4O4S
Molecular Weight412.42 g/mol
Exact Mass412.10
IUPAC Name(2R)-1-[4-(difluoromethoxy)-3-(1-methyl-4-pyrazol-1-ylpyrazol-3-yl)phenyl]sulfonylpropan-2-ol
SMILESC[C@@H](O)CS(=O)(=O)c1ccc(OC(F)F)c(-c2nn(C)cc2-n2cccn2)c1
InChIInChI=1S/C17H18F2N4O4S/c1-11(24)10-28(25,26)12-4-5-15(27-17(18)19)13(8-12)16-14(9-22(2)21-16)23-7-3-6-20-23/h3-9,11,17,24H,10H2,1-2H3/t11-/m1/s1
InChIKeyRLRZFDUWCBTMGG-LLVKDONJSA-N
XLogP2.03
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(difluoromethoxy)-3-(1-methyl-4-pyrazol-1-ylpyrazol-3-yl)phenyl]sulfonylpropan-2-ol?
The IUPAC name of (2R)-1-[4-(difluoromethoxy)-3-(1-methyl-4-pyrazol-1-ylpyrazol-3-yl)phenyl]sulfonylpropan-2-ol (CID 155415344) is (2R)-1-[4-(difluoromethoxy)-3-(1-methyl-4-pyrazol-1-ylpyrazol-3-yl)phenyl]sulfonylpropan-2-ol.
What is the SMILES notation for (2R)-1-[4-(difluoromethoxy)-3-(1-methyl-4-pyrazol-1-ylpyrazol-3-yl)phenyl]sulfonylpropan-2-ol?
The canonical SMILES for (2R)-1-[4-(difluoromethoxy)-3-(1-methyl-4-pyrazol-1-ylpyrazol-3-yl)phenyl]sulfonylpropan-2-ol is C[C@@H](O)CS(=O)(=O)c1ccc(OC(F)F)c(-c2nn(C)cc2-n2cccn2)c1.
What is the InChIKey of (2R)-1-[4-(difluoromethoxy)-3-(1-methyl-4-pyrazol-1-ylpyrazol-3-yl)phenyl]sulfonylpropan-2-ol?
The InChIKey is RLRZFDUWCBTMGG-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18F2N4O4S/c1-11(24)10-28(25,26)12-4-5-15(27-17(18)19)13(8-12)16-14(9-22(2)21-16)23-7-3-6-20-23/h3-9,11,17,24H,10H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-1-[4-(difluoromethoxy)-3-(1-methyl-4-pyrazol-1-ylpyrazol-3-yl)phenyl]sulfonylpropan-2-ol?
(2R)-1-[4-(difluoromethoxy)-3-(1-methyl-4-pyrazol-1-ylpyrazol-3-yl)phenyl]sulfonylpropan-2-ol has a molecular weight of 412.42 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(difluoromethoxy)-3-(1-methyl-4-pyrazol-1-ylpyrazol-3-yl)phenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 155415344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).