4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile

C16H17ClN4O — CID 133365018

IUPAC4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile
SMILESCn1cc(C2(C)CN(c3cc(Cl)ccc3C#N)CCO2)cn1
InChIInChI=1S/C16H17ClN4O/c1-16(13-9-19-20(2)10-13)11-21(5-6-22-16)15-7-14(17)4-3-12(15)8-18/h3-4,7,9-10H,5-6,11H2,1-2H3
InChIKeyRGSUDEBAUUGNBG-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.70
Rot. Bonds2

About 4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile

4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile (PubChem CID 133365018) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile
PubChem CID133365018
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile
SMILESCn1cc(C2(C)CN(c3cc(Cl)ccc3C#N)CCO2)cn1
InChIInChI=1S/C16H17ClN4O/c1-16(13-9-19-20(2)10-13)11-21(5-6-22-16)15-7-14(17)4-3-12(15)8-18/h3-4,7,9-10H,5-6,11H2,1-2H3
InChIKeyRGSUDEBAUUGNBG-UHFFFAOYSA-N
XLogP2.70
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinoline-3-carbonitrile
CID 133365012
3-[(2R)-2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrazine-2-carbonitrile
CID 97090737
4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine
CID 133365171
4-(4,6-dimethylpyrimidin-2-yl)-2-methyl-2-(1-methylpyrazol-4-yl)morpholine
CID 133364977
4-(5-bromo-3-pyridinyl)-2-methyl-2-(1-methylpyrazol-4-yl)morpholine
CID 133365120
(2S)-2-methyl-2-(1-methylpyrazol-4-yl)-4-pyrimidin-2-ylmorpholine
CID 97226347
2-methyl-2-(1-methylpyrazol-4-yl)-4-(2-methylsulfonylphenyl)morpholine
CID 133365257
2-methyl-2-(1-methylpyrazol-4-yl)-4-(6-methyl-2-pyridinyl)morpholine
CID 75509895
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine
CID 133365007
4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103868188
4-[6-[(3-chlorophenyl)methoxy]pyrazin-2-yl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine
CID 133365129
4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile
CID 115682921

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile?
The IUPAC name of 4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile (CID 133365018) is 4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile?
The canonical SMILES for 4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile is Cn1cc(C2(C)CN(c3cc(Cl)ccc3C#N)CCO2)cn1.
What is the InChIKey of 4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile?
The InChIKey is RGSUDEBAUUGNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-16(13-9-19-20(2)10-13)11-21(5-6-22-16)15-7-14(17)4-3-12(15)8-18/h3-4,7,9-10H,5-6,11H2,1-2H3.
What are the key properties of 4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile?
4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile has a molecular weight of 316.79 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile is sourced from PubChem (CID 133365018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).