3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one

C22H24N4O4 — CID 1291955

IUPAC3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESO=C(CCN1CCOCC1)N1N=C(c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H24N4O4/c27-22(9-10-24-11-13-30-14-12-24)25-21(18-7-4-8-19(15-18)26(28)29)16-20(23-25)17-5-2-1-3-6-17/h1-8,15,21H,9-14,16H2/t21-/m0/s1
InChIKeyXYVMWNAIOQDKGQ-NRFANRHFSA-N
MW408.46 g/mol
LogP2.99
Rot. Bonds6

About 3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one

3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 1291955) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID1291955
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESO=C(CCN1CCOCC1)N1N=C(c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H24N4O4/c27-22(9-10-24-11-13-30-14-12-24)25-21(18-7-4-8-19(15-18)26(28)29)16-20(23-25)17-5-2-1-3-6-17/h1-8,15,21H,9-14,16H2/t21-/m0/s1
InChIKeyXYVMWNAIOQDKGQ-NRFANRHFSA-N
XLogP2.99
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145
3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 23958886
4-[(3R)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1009813
4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 3089392
1-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630
4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6958829
4-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97081430
1-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one
CID 75458823
2-chloro-N-(2-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 98409091
[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1420169
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228959

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one (CID 1291955) is 3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one is O=C(CCN1CCOCC1)N1N=C(c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is XYVMWNAIOQDKGQ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24N4O4/c27-22(9-10-24-11-13-30-14-12-24)25-21(18-7-4-8-19(15-18)26(28)29)16-20(23-25)17-5-2-1-3-6-17/h1-8,15,21H,9-14,16H2/t21-/m0/s1.
What are the key properties of 3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 408.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 1291955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).