3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid

C17H19N3O4 — CID 120552183

IUPAC3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid
SMILESCn1cc(C2(C)CN(C(=O)c3cccc(C(=O)O)c3)CCO2)cn1
InChIInChI=1S/C17H19N3O4/c1-17(14-9-18-19(2)10-14)11-20(6-7-24-17)15(21)12-4-3-5-13(8-12)16(22)23/h3-5,8-10H,6-7,11H2,1-2H3,(H,22,23)
InChIKeyZKGOQJXIIAMFKM-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.51
Rot. Bonds3

About 3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid

3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid (PubChem CID 120552183) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid
PubChem CID120552183
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid
SMILESCn1cc(C2(C)CN(C(=O)c3cccc(C(=O)O)c3)CCO2)cn1
InChIInChI=1S/C17H19N3O4/c1-17(14-9-18-19(2)10-14)11-20(6-7-24-17)15(21)12-4-3-5-13(8-12)16(22)23/h3-5,8-10H,6-7,11H2,1-2H3,(H,22,23)
InChIKeyZKGOQJXIIAMFKM-UHFFFAOYSA-N
XLogP1.51
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-2-methyl-2-phenylmorpholine-4-carbonyl]benzoic acid
CID 124688908
[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-pyrrolo[1,2-c]pyrimidin-3-ylmethanone
CID 136564566
(4-chloro-1H-pyrrol-2-yl)-[(2R)-2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 97090713
3-amino-2-methyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119900547
N-[(3-chlorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carboxamide
CID 71969637
N-(2-fluorophenyl)-2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carboxamide
CID 71969911
[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120942831
(2R)-N-[(2R)-2-(diethylamino)propyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carboxamide
CID 97099387
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carboxamide
CID 136514945
(2S)-2-methyl-2-(1-methylpyrazol-4-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]morpholine-4-carboxamide
CID 97074651
N-(1-cyclobutylpyrazol-4-yl)-2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carboxamide
CID 136564392
(2-chloro-3-methylimidazol-4-yl)-(2-methyl-2-phenylmorpholin-4-yl)methanone
CID 126840002

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid?
The IUPAC name of 3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid (CID 120552183) is 3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid.
What is the SMILES notation for 3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid?
The canonical SMILES for 3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid is Cn1cc(C2(C)CN(C(=O)c3cccc(C(=O)O)c3)CCO2)cn1.
What is the InChIKey of 3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid?
The InChIKey is ZKGOQJXIIAMFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-17(14-9-18-19(2)10-14)11-20(6-7-24-17)15(21)12-4-3-5-13(8-12)16(22)23/h3-5,8-10H,6-7,11H2,1-2H3,(H,22,23).
What are the key properties of 3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid?
3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid has a molecular weight of 329.36 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid is sourced from PubChem (CID 120552183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).