2-[3-(difluoromethyl)-5-[(E)-prop-1-enyl]pyrazol-1-yl]-5-methylsulfonylpyridine

C13H13F2N3O2S — CID 142226853

IUPAC2-[3-(difluoromethyl)-5-[(E)-prop-1-enyl]pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESC/C=C/c1cc(C(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C13H13F2N3O2S/c1-3-4-9-7-11(13(14)15)17-18(9)12-6-5-10(8-16-12)21(2,19)20/h3-8,13H,1-2H3/b4-3+
InChIKeyJMGVEDCGRWXKBZ-ONEGZZNKSA-N
MW313.33 g/mol
LogP2.64
Rot. Bonds4

About 2-[3-(difluoromethyl)-5-[(E)-prop-1-enyl]pyrazol-1-yl]-5-methylsulfonylpyridine

2-[3-(difluoromethyl)-5-[(E)-prop-1-enyl]pyrazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 142226853) has the molecular formula C13H13F2N3O2S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-[(E)-prop-1-enyl]pyrazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-[(E)-prop-1-enyl]pyrazol-1-yl]-5-methylsulfonylpyridine
PubChem CID142226853
Molecular FormulaC13H13F2N3O2S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name2-[3-(difluoromethyl)-5-[(E)-prop-1-enyl]pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESC/C=C/c1cc(C(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C13H13F2N3O2S/c1-3-4-9-7-11(13(14)15)17-18(9)12-6-5-10(8-16-12)21(2,19)20/h3-8,13H,1-2H3/b4-3+
InChIKeyJMGVEDCGRWXKBZ-ONEGZZNKSA-N
XLogP2.64
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-[(E)-prop-1-enyl]pyrazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[3-(difluoromethyl)-5-[(E)-prop-1-enyl]pyrazol-1-yl]-5-methylsulfonylpyridine (CID 142226853) is 2-[3-(difluoromethyl)-5-[(E)-prop-1-enyl]pyrazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-[(E)-prop-1-enyl]pyrazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[3-(difluoromethyl)-5-[(E)-prop-1-enyl]pyrazol-1-yl]-5-methylsulfonylpyridine is C/C=C/c1cc(C(F)F)nn1-c1ccc(S(C)(=O)=O)cn1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-[(E)-prop-1-enyl]pyrazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is JMGVEDCGRWXKBZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H13F2N3O2S/c1-3-4-9-7-11(13(14)15)17-18(9)12-6-5-10(8-16-12)21(2,19)20/h3-8,13H,1-2H3/b4-3+.
What are the key properties of 2-[3-(difluoromethyl)-5-[(E)-prop-1-enyl]pyrazol-1-yl]-5-methylsulfonylpyridine?
2-[3-(difluoromethyl)-5-[(E)-prop-1-enyl]pyrazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 313.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-[(E)-prop-1-enyl]pyrazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 142226853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).