3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid

C17H18N4O4 — CID 138001754

IUPAC3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid
SMILESCn1nccc1[C@@H]1NC(=O)CC[C@H]1NC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H18N4O4/c1-21-13(7-8-18-21)15-12(5-6-14(22)20-15)19-16(23)10-3-2-4-11(9-10)17(24)25/h2-4,7-9,12,15H,5-6H2,1H3,(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m1/s1
InChIKeyWMAMXLSVAQNXFE-IUODEOHRSA-N
MW342.36 g/mol
LogP0.87
Rot. Bonds4

About 3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid

3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid (PubChem CID 138001754) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid
PubChem CID138001754
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid
SMILESCn1nccc1[C@@H]1NC(=O)CC[C@H]1NC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H18N4O4/c1-21-13(7-8-18-21)15-12(5-6-14(22)20-15)19-16(23)10-3-2-4-11(9-10)17(24)25/h2-4,7-9,12,15H,5-6H2,1H3,(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m1/s1
InChIKeyWMAMXLSVAQNXFE-IUODEOHRSA-N
XLogP0.87
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]imidazo[1,2-a]pyridine-6-carboxamide
CID 128989290
2-indazol-1-yl-N-[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]acetamide
CID 128989178
2-(dimethylamino)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyridine-4-carboxamide
CID 146130820
3-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid
CID 63662325
5-ethyl-1-methyl-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide
CID 146130844
4-chloro-3-fluoro-N-[(2R,3R)-2-(3-methylimidazol-4-yl)-6-oxopiperidin-3-yl]benzamide
CID 128983929
(5R,6R)-5-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(2-methylpyrazol-3-yl)piperidin-2-one
CID 129482338
(5R,6R)-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-6-(2-methylpyrazol-3-yl)piperidin-2-one
CID 128976836
4-chloro-1-methyl-N-[(2R,3R)-6-oxo-2-(2-propan-2-ylpyrazol-3-yl)piperidin-3-yl]pyrazole-3-carboxamide
CID 126822659
1,2,5-trimethyl-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrrole-3-carboxamide
CID 146130842
3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid
CID 114156972
2-methoxy-5-[[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]amino]methyl]benzonitrile
CID 128969205

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid (CID 138001754) is 3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid is Cn1nccc1[C@@H]1NC(=O)CC[C@H]1NC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid?
The InChIKey is WMAMXLSVAQNXFE-IUODEOHRSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-21-13(7-8-18-21)15-12(5-6-14(22)20-15)19-16(23)10-3-2-4-11(9-10)17(24)25/h2-4,7-9,12,15H,5-6H2,1H3,(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m1/s1.
What are the key properties of 3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid?
3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid has a molecular weight of 342.36 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R)-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 138001754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).