3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile

C15H14F2N4O3S — CID 75495105

IUPAC3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile
SMILESCn1cc(C2CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)CCO2)cn1
InChIInChI=1S/C15H14F2N4O3S/c1-20-8-11(7-19-20)14-9-21(2-3-24-14)25(22,23)15-12(16)4-10(6-18)5-13(15)17/h4-5,7-8,14H,2-3,9H2,1H3
InChIKeyCQBCMAHJIHZTOK-UHFFFAOYSA-N
MW368.37 g/mol
LogP1.33
Rot. Bonds3

About 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile

3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile (PubChem CID 75495105) has the molecular formula C15H14F2N4O3S and a molecular weight of 368.37 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile
PubChem CID75495105
Molecular FormulaC15H14F2N4O3S
Molecular Weight368.37 g/mol
Exact Mass368.08
IUPAC Name3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile
SMILESCn1cc(C2CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)CCO2)cn1
InChIInChI=1S/C15H14F2N4O3S/c1-20-8-11(7-19-20)14-9-21(2-3-24-14)25(22,23)15-12(16)4-10(6-18)5-13(15)17/h4-5,7-8,14H,2-3,9H2,1H3
InChIKeyCQBCMAHJIHZTOK-UHFFFAOYSA-N
XLogP1.33
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile?
The IUPAC name of 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile (CID 75495105) is 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile?
The canonical SMILES for 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile is Cn1cc(C2CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)CCO2)cn1.
What is the InChIKey of 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile?
The InChIKey is CQBCMAHJIHZTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O3S/c1-20-8-11(7-19-20)14-9-21(2-3-24-14)25(22,23)15-12(16)4-10(6-18)5-13(15)17/h4-5,7-8,14H,2-3,9H2,1H3.
What are the key properties of 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile?
3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile has a molecular weight of 368.37 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile is sourced from PubChem (CID 75495105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).