3-morpholin-4-ium-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one chloride

C13H22ClN3O2 — CID 110180050

IUPAC3-morpholin-4-ium-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one chloride
SMILESCc1nn(C)c(C)c1C(=O)CC[NH+]1CCOCC1.[Cl-]
InChIInChI=1S/C13H21N3O2.ClH/c1-10-13(11(2)15(3)14-10)12(17)4-5-16-6-8-18-9-7-16;/h4-9H2,1-3H3;1H
InChIKeyPVIIGLVTOIARGC-UHFFFAOYSA-N
MW287.79 g/mol
LogP-3.47
Rot. Bonds4

About 3-morpholin-4-ium-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one chloride

3-morpholin-4-ium-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one chloride (PubChem CID 110180050) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 3-morpholin-4-ium-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one chloride.

Molecular Properties

Compound Name3-morpholin-4-ium-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one chloride
PubChem CID110180050
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name3-morpholin-4-ium-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one chloride
SMILESCc1nn(C)c(C)c1C(=O)CC[NH+]1CCOCC1.[Cl-]
InChIInChI=1S/C13H21N3O2.ClH/c1-10-13(11(2)15(3)14-10)12(17)4-5-16-6-8-18-9-7-16;/h4-9H2,1-3H3;1H
InChIKeyPVIIGLVTOIARGC-UHFFFAOYSA-N
XLogP-3.47
TPSA48.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 5-3.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-morpholin-4-ium-4-ylethyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 8538603
4-(oxolan-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)butan-1-one
CID 105107024
1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-1-one
CID 105104374
1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione
CID 63319605
N-[(4-hydroxyoxan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 79039754
3-(4-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 115580267
3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one
CID 105091756
4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid
CID 115291376
1,3,5-trimethyl-N-(oxolan-3-ylmethyl)pyrazole-4-carboxamide
CID 53499972
1-(6-methoxynaphthalen-2-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride
CID 2748202
2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105092525
N-hydroxy-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742914

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ium-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one chloride?
The IUPAC name of 3-morpholin-4-ium-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one chloride (CID 110180050) is 3-morpholin-4-ium-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one chloride.
What is the SMILES notation for 3-morpholin-4-ium-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one chloride?
The canonical SMILES for 3-morpholin-4-ium-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one chloride is Cc1nn(C)c(C)c1C(=O)CC[NH+]1CCOCC1.[Cl-].
What is the InChIKey of 3-morpholin-4-ium-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one chloride?
The InChIKey is PVIIGLVTOIARGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2.ClH/c1-10-13(11(2)15(3)14-10)12(17)4-5-16-6-8-18-9-7-16;/h4-9H2,1-3H3;1H.
What are the key properties of 3-morpholin-4-ium-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one chloride?
3-morpholin-4-ium-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one chloride has a molecular weight of 287.79 g/mol, XLogP of -3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ium-4-yl-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-one chloride is sourced from PubChem (CID 110180050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).