[1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

C16H18ClN3O2 — CID 94582638

IUPAC[1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cnn(-c3cccc(Cl)c3)c2)C[C@H](C)O1
InChIInChI=1S/C16H18ClN3O2/c1-11-8-19(9-12(2)22-11)16(21)13-7-18-20(10-13)15-5-3-4-14(17)6-15/h3-7,10-12H,8-9H2,1-2H3/t11-,12+
InChIKeyXLAILGDXAJFEAZ-TXEJJXNPSA-N
MW319.79 g/mol
LogP2.78
Rot. Bonds2

About [1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

[1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 94582638) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is [1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID94582638
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name[1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cnn(-c3cccc(Cl)c3)c2)C[C@H](C)O1
InChIInChI=1S/C16H18ClN3O2/c1-11-8-19(9-12(2)22-11)16(21)13-7-18-20(10-13)15-5-3-4-14(17)6-15/h3-7,10-12H,8-9H2,1-2H3/t11-,12+
InChIKeyXLAILGDXAJFEAZ-TXEJJXNPSA-N
XLogP2.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-chlorophenyl)pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579544
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CID 119412281
1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 154739511
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 30836120
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 35294940
(2,6-dimethylmorpholin-4-yl)-(1-methylpyrazol-4-yl)methanone
CID 45147620
[1-(3-chlorophenyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124684827
[1-(3-chlorophenyl)pyrazol-4-yl]-[(3S)-3-ethoxypiperidin-1-yl]methanone
CID 95582875
(3-amino-4-methylpyrrolidin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 103575963
[1-(3-chlorophenyl)pyrazol-4-yl]-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55883003
[1-(3-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55909709
[1-(3-chlorophenyl)pyrazol-4-yl]-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 94582638) is [1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2cnn(-c3cccc(Cl)c3)c2)C[C@H](C)O1.
What is the InChIKey of [1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is XLAILGDXAJFEAZ-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-11-8-19(9-12(2)22-11)16(21)13-7-18-20(10-13)15-5-3-4-14(17)6-15/h3-7,10-12H,8-9H2,1-2H3/t11-,12+.
What are the key properties of [1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
[1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 319.79 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 94582638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).