1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one

C21H26N3O3+ — CID 7165209

IUPAC1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one
SMILESCc1ccc(C2=NN(C(=O)CC[NH+]3CCOCC3)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C21H25N3O3/c1-16-4-6-17(7-5-16)18-15-19(20-3-2-12-27-20)24(22-18)21(25)8-9-23-10-13-26-14-11-23/h2-7,12,19H,8-11,13-15H2,1H3/p+1/t19-/m1/s1
InChIKeyNAOKMLKHNKRWIL-LJQANCHMSA-O
MW368.46 g/mol
LogP1.57
Rot. Bonds5

About 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one

1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one (PubChem CID 7165209) has the molecular formula C21H26N3O3+ and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one
PubChem CID7165209
Molecular FormulaC21H26N3O3+
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one
SMILESCc1ccc(C2=NN(C(=O)CC[NH+]3CCOCC3)[C@@H](c3ccco3)C2)cc1
InChIInChI=1S/C21H25N3O3/c1-16-4-6-17(7-5-16)18-15-19(20-3-2-12-27-20)24(22-18)21(25)8-9-23-10-13-26-14-11-23/h2-7,12,19H,8-11,13-15H2,1H3/p+1/t19-/m1/s1
InChIKeyNAOKMLKHNKRWIL-LJQANCHMSA-O
XLogP1.57
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one
CID 6958782
5-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3146335
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 7407270
2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 7960044
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 166182196
3-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 45029538
2-cyclopentylsulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7398239
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
CID 78761682
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ylpropan-1-one
CID 7165190
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone
CID 7447846
ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
CID 8604632
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone
CID 8894481

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one?
The IUPAC name of 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one (CID 7165209) is 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one is Cc1ccc(C2=NN(C(=O)CC[NH+]3CCOCC3)[C@@H](c3ccco3)C2)cc1.
What is the InChIKey of 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one?
The InChIKey is NAOKMLKHNKRWIL-LJQANCHMSA-O. The full InChI is InChI=1S/C21H25N3O3/c1-16-4-6-17(7-5-16)18-15-19(20-3-2-12-27-20)24(22-18)21(25)8-9-23-10-13-26-14-11-23/h2-7,12,19H,8-11,13-15H2,1H3/p+1/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one?
1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one has a molecular weight of 368.46 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one is sourced from PubChem (CID 7165209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).