5-[(2S)-2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one

C14H13Cl2N3O3 — CID 95468926

IUPAC5-[(2S)-2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one
SMILESO=C(c1cc(=O)[nH][nH]1)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H13Cl2N3O3/c15-9-2-1-8(5-10(9)16)12-7-19(3-4-22-12)14(21)11-6-13(20)18-17-11/h1-2,5-6,12H,3-4,7H2,(H2,17,18,20)/t12-/m1/s1
InChIKeySZZCCTJEPQJWSH-GFCCVEGCSA-N
MW342.18 g/mol
LogP2.22
Rot. Bonds2

About 5-[(2S)-2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one

5-[(2S)-2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one (PubChem CID 95468926) has the molecular formula C14H13Cl2N3O3 and a molecular weight of 342.18 g/mol. Its IUPAC name is 5-[(2S)-2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(2S)-2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one
PubChem CID95468926
Molecular FormulaC14H13Cl2N3O3
Molecular Weight342.18 g/mol
Exact Mass341.03
IUPAC Name5-[(2S)-2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one
SMILESO=C(c1cc(=O)[nH][nH]1)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H13Cl2N3O3/c15-9-2-1-8(5-10(9)16)12-7-19(3-4-22-12)14(21)11-6-13(20)18-17-11/h1-2,5-6,12H,3-4,7H2,(H2,17,18,20)/t12-/m1/s1
InChIKeySZZCCTJEPQJWSH-GFCCVEGCSA-N
XLogP2.22
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 95174642
(3-amino-1H-pyrazol-5-yl)-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]methanone
CID 95556637
[2-(3,4-dichlorophenyl)morpholin-4-yl]-(furan-2-yl)methanone
CID 110364303
[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-(2-methylpyrimidin-5-yl)methanone
CID 95228845
(5-chloro-2-pyridinyl)-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]methanone
CID 95217596
[(2R)-2-(3,4-dichlorophenyl)morpholin-4-yl]-pyridazin-3-ylmethanone
CID 95205403
[(2R)-2-(3,4-dichlorophenyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 95211473
[2-(3,4-dichlorophenyl)morpholin-4-yl]-(4-pyrazolidin-3-ylphenyl)methanone
CID 134080021
[(2R)-2-(3,4-dichlorophenyl)morpholin-4-yl]-(5-propan-2-yl-1,3-oxazol-4-yl)methanone
CID 95202636
[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone
CID 95561076
[2-(3,4-dichlorophenyl)morpholin-4-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
CID 56757209
2-(3,4-dichlorophenyl)-N-propylmorpholine-4-carboxamide
CID 110364326

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(2S)-2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one (CID 95468926) is 5-[(2S)-2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(2S)-2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(2S)-2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one is O=C(c1cc(=O)[nH][nH]1)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 5-[(2S)-2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one?
The InChIKey is SZZCCTJEPQJWSH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H13Cl2N3O3/c15-9-2-1-8(5-10(9)16)12-7-19(3-4-22-12)14(21)11-6-13(20)18-17-11/h1-2,5-6,12H,3-4,7H2,(H2,17,18,20)/t12-/m1/s1.
What are the key properties of 5-[(2S)-2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one?
5-[(2S)-2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one has a molecular weight of 342.18 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 95468926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).