3-[2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]benzoic acid

C17H19N3O4 — CID 120550787

IUPAC3-[2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]benzoic acid
SMILESCn1cc(C2CN(C(=O)Cc3cccc(C(=O)O)c3)CCO2)cn1
InChIInChI=1S/C17H19N3O4/c1-19-10-14(9-18-19)15-11-20(5-6-24-15)16(21)8-12-3-2-4-13(7-12)17(22)23/h2-4,7,9-10,15H,5-6,8,11H2,1H3,(H,22,23)
InChIKeyNGZWGLKFEWHMJE-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.26
Rot. Bonds4

About 3-[2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]benzoic acid

3-[2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]benzoic acid (PubChem CID 120550787) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]benzoic acid
PubChem CID120550787
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name3-[2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]benzoic acid
SMILESCn1cc(C2CN(C(=O)Cc3cccc(C(=O)O)c3)CCO2)cn1
InChIInChI=1S/C17H19N3O4/c1-19-10-14(9-18-19)15-11-20(5-6-24-15)16(21)8-12-3-2-4-13(7-12)17(22)23/h2-4,7,9-10,15H,5-6,8,11H2,1H3,(H,22,23)
InChIKeyNGZWGLKFEWHMJE-UHFFFAOYSA-N
XLogP1.26
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluorophenyl)-1-(2-pyridin-4-ylmorpholin-4-yl)ethanone
CID 155983401
(2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide
CID 52516717
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
2-methyl-5-[4-(2-phenylacetyl)morpholin-2-yl]-1H-pyrazol-3-one
CID 110258879
2-(5-methyl-1,2-oxazol-3-yl)-1-(2-phenylmorpholin-4-yl)ethanone
CID 110629831
(2R)-4-methyl-2-(1-methylpyrazol-4-yl)morpholine
CID 176675688
[5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 166318488
2-(3-aminophenyl)-1-(2-methylmorpholin-4-yl)ethanone
CID 62498335
2-naphthalen-1-yl-1-(2-phenylmorpholin-4-yl)ethanone
CID 16894712
3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid
CID 120552722
2-(3-fluorophenyl)-1-[(2S)-2-[3-(methylamino)pyrazin-2-yl]morpholin-4-yl]ethanone
CID 124968195
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 86769751

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 3-[2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]benzoic acid (CID 120550787) is 3-[2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-[2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]benzoic acid is Cn1cc(C2CN(C(=O)Cc3cccc(C(=O)O)c3)CCO2)cn1.
What is the InChIKey of 3-[2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]benzoic acid?
The InChIKey is NGZWGLKFEWHMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-19-10-14(9-18-19)15-11-20(5-6-24-15)16(21)8-12-3-2-4-13(7-12)17(22)23/h2-4,7,9-10,15H,5-6,8,11H2,1H3,(H,22,23).
What are the key properties of 3-[2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]benzoic acid?
3-[2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]benzoic acid has a molecular weight of 329.36 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 120550787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).