3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile

C19H18N6OS — CID 146126842

IUPAC3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(C2CSCCN2C(=O)c2ccn(-c3cccc(C#N)c3)n2)cn1
InChIInChI=1S/C19H18N6OS/c1-23-12-15(11-21-23)18-13-27-8-7-24(18)19(26)17-5-6-25(22-17)16-4-2-3-14(9-16)10-20/h2-6,9,11-12,18H,7-8,13H2,1H3
InChIKeyJGUXTQXLRAUEEK-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.41
Rot. Bonds3

About 3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile

3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile (PubChem CID 146126842) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is 3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile
PubChem CID146126842
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC Name3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(C2CSCCN2C(=O)c2ccn(-c3cccc(C#N)c3)n2)cn1
InChIInChI=1S/C19H18N6OS/c1-23-12-15(11-21-23)18-13-27-8-7-24(18)19(26)17-5-6-25(22-17)16-4-2-3-14(9-16)10-20/h2-6,9,11-12,18H,7-8,13H2,1H3
InChIKeyJGUXTQXLRAUEEK-UHFFFAOYSA-N
XLogP2.41
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile (CID 146126842) is 3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile is Cn1cc(C2CSCCN2C(=O)c2ccn(-c3cccc(C#N)c3)n2)cn1.
What is the InChIKey of 3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile?
The InChIKey is JGUXTQXLRAUEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-23-12-15(11-21-23)18-13-27-8-7-24(18)19(26)17-5-6-25(22-17)16-4-2-3-14(9-16)10-20/h2-6,9,11-12,18H,7-8,13H2,1H3.
What are the key properties of 3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile?
3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile has a molecular weight of 378.46 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(1-methylpyrazol-4-yl)thiomorpholine-4-carbonyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 146126842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).