4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile

C17H19FN4O3S — CID 51295478

IUPAC4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
SMILESCc1nn(Cc2ccc(C#N)cc2F)c(C)c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C17H19FN4O3S/c1-12-17(26(23,24)21-5-7-25-8-6-21)13(2)22(20-12)11-15-4-3-14(10-19)9-16(15)18/h3-4,9H,5-8,11H2,1-2H3
InChIKeyCBRAGQXTZWZGFD-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.58
Rot. Bonds4

About 4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile

4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile (PubChem CID 51295478) has the molecular formula C17H19FN4O3S and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
PubChem CID51295478
Molecular FormulaC17H19FN4O3S
Molecular Weight378.43 g/mol
Exact Mass378.12
IUPAC Name4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
SMILESCc1nn(Cc2ccc(C#N)cc2F)c(C)c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C17H19FN4O3S/c1-12-17(26(23,24)21-5-7-25-8-6-21)13(2)22(20-12)11-15-4-3-14(10-19)9-16(15)18/h3-4,9H,5-8,11H2,1-2H3
InChIKeyCBRAGQXTZWZGFD-UHFFFAOYSA-N
XLogP1.58
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]sulfonylmorpholine
CID 8668021
4-[1-[[2-(difluoromethoxy)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
CID 78881093
4-[1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
CID 86917012
4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide
CID 53139549
2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide
CID 8561821
4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile
CID 75475552
2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N-(2-fluorophenyl)acetamide
CID 8561748
3-fluoro-4-[[(3R)-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]methyl]benzonitrile
CID 97332910
4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
CID 114253283
1-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine
CID 9474602
4-[1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
CID 22579045
4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide
CID 53139562

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile (CID 51295478) is 4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile is Cc1nn(Cc2ccc(C#N)cc2F)c(C)c1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile?
The InChIKey is CBRAGQXTZWZGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3S/c1-12-17(26(23,24)21-5-7-25-8-6-21)13(2)22(20-12)11-15-4-3-14(10-19)9-16(15)18/h3-4,9H,5-8,11H2,1-2H3.
What are the key properties of 4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile?
4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile has a molecular weight of 378.43 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 51295478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).