3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile

C17H20N4O3S — CID 128999495

IUPAC3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile
SMILESCCn1cc(C2CN(S(=O)(=O)c3cc(C#N)ccc3C)CCO2)cn1
InChIInChI=1S/C17H20N4O3S/c1-3-20-11-15(10-19-20)16-12-21(6-7-24-16)25(22,23)17-8-14(9-18)5-4-13(17)2/h4-5,8,10-11,16H,3,6-7,12H2,1-2H3
InChIKeyXPRGZJPNKNYFJY-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.85
Rot. Bonds4

About 3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile

3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile (PubChem CID 128999495) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile
PubChem CID128999495
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile
SMILESCCn1cc(C2CN(S(=O)(=O)c3cc(C#N)ccc3C)CCO2)cn1
InChIInChI=1S/C17H20N4O3S/c1-3-20-11-15(10-19-20)16-12-21(6-7-24-16)25(22,23)17-8-14(9-18)5-4-13(17)2/h4-5,8,10-11,16H,3,6-7,12H2,1-2H3
InChIKeyXPRGZJPNKNYFJY-UHFFFAOYSA-N
XLogP1.85
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile?
The IUPAC name of 3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile (CID 128999495) is 3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile.
What is the SMILES notation for 3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile?
The canonical SMILES for 3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile is CCn1cc(C2CN(S(=O)(=O)c3cc(C#N)ccc3C)CCO2)cn1.
What is the InChIKey of 3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile?
The InChIKey is XPRGZJPNKNYFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-3-20-11-15(10-19-20)16-12-21(6-7-24-16)25(22,23)17-8-14(9-18)5-4-13(17)2/h4-5,8,10-11,16H,3,6-7,12H2,1-2H3.
What are the key properties of 3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile?
3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile has a molecular weight of 360.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]sulfonyl-4-methylbenzonitrile is sourced from PubChem (CID 128999495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).