(3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide

C16H18N4O3 — CID 97075645

IUPAC(3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide
SMILESCn1cc(NC(=O)[C@@H]2COCC(=O)N2Cc2ccccc2)cn1
InChIInChI=1S/C16H18N4O3/c1-19-9-13(7-17-19)18-16(22)14-10-23-11-15(21)20(14)8-12-5-3-2-4-6-12/h2-7,9,14H,8,10-11H2,1H3,(H,18,22)/t14-/m0/s1
InChIKeyYETZZWBSJBNCJB-AWEZNQCLSA-N
MW314.34 g/mol
LogP0.79
Rot. Bonds4

About (3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide

(3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide (PubChem CID 97075645) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is (3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide
PubChem CID97075645
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name(3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide
SMILESCn1cc(NC(=O)[C@@H]2COCC(=O)N2Cc2ccccc2)cn1
InChIInChI=1S/C16H18N4O3/c1-19-9-13(7-17-19)18-16(22)14-10-23-11-15(21)20(14)8-12-5-3-2-4-6-12/h2-7,9,14H,8,10-11H2,1H3,(H,18,22)/t14-/m0/s1
InChIKeyYETZZWBSJBNCJB-AWEZNQCLSA-N
XLogP0.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-benzyl-N-(5-methyl-1H-pyrazol-4-yl)-5-oxomorpholine-3-carboxamide
CID 97066023
(3R)-4-benzyl-N-(3-methyl-2-pyridinyl)-5-oxomorpholine-3-carboxamide
CID 95985544
(3R)-4-benzyl-N-(6-methyl-2-pyridinyl)-5-oxomorpholine-3-carboxamide
CID 95368620
(3S)-4-benzyl-N-(4-methoxy-3-pyridinyl)-5-oxomorpholine-3-carboxamide
CID 97064438
4-benzyl-5-oxo-N-[4-(5-oxo-1H-tetrazol-4-yl)phenyl]morpholine-3-carboxamide
CID 167799493
(3R)-4-benzyl-N-(cyclopropylmethyl)-5-oxomorpholine-3-carboxamide
CID 97082159
(3S)-N-(1,3-benzothiazol-2-yl)-4-benzyl-5-oxomorpholine-3-carboxamide
CID 95368623
(3S)-4-benzyl-N-(3-tert-butyl-1,2-oxazol-5-yl)-5-oxomorpholine-3-carboxamide
CID 95985527
4-benzyl-N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-oxomorpholine-3-carboxamide
CID 71792156
(3R)-N-(2-aminoethyl)-4-benzyl-5-oxomorpholine-3-carboxamide
CID 119383741
4-benzyl-N-(5-chloro-2-hydroxyphenyl)-5-oxomorpholine-3-carboxamide
CID 56765990
4-benzyl-N-(2-methylsulfonylethyl)-5-oxomorpholine-3-carboxamide
CID 71877839

Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide?
The IUPAC name of (3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide (CID 97075645) is (3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide?
The canonical SMILES for (3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide is Cn1cc(NC(=O)[C@@H]2COCC(=O)N2Cc2ccccc2)cn1.
What is the InChIKey of (3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide?
The InChIKey is YETZZWBSJBNCJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-19-9-13(7-17-19)18-16(22)14-10-23-11-15(21)20(14)8-12-5-3-2-4-6-12/h2-7,9,14H,8,10-11H2,1H3,(H,18,22)/t14-/m0/s1.
What are the key properties of (3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide?
(3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide has a molecular weight of 314.34 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzyl-N-(1-methylpyrazol-4-yl)-5-oxomorpholine-3-carboxamide is sourced from PubChem (CID 97075645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).