1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C23H27N3O4 — CID 168719887

IUPAC1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCOCC4)cc3)C2)cc1OC
InChIInChI=1S/C23H27N3O4/c1-16(27)26-21(17-4-7-19(8-5-17)25-10-12-30-13-11-25)15-20(24-26)18-6-9-22(28-2)23(14-18)29-3/h4-9,14,21H,10-13,15H2,1-3H3
InChIKeyKNDNQVRQEAVZNE-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.24
Rot. Bonds5

About 1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 168719887) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID168719887
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCOCC4)cc3)C2)cc1OC
InChIInChI=1S/C23H27N3O4/c1-16(27)26-21(17-4-7-19(8-5-17)25-10-12-30-13-11-25)15-20(24-26)18-6-9-22(28-2)23(14-18)29-3/h4-9,14,21H,10-13,15H2,1-3H3
InChIKeyKNDNQVRQEAVZNE-UHFFFAOYSA-N
XLogP3.24
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8007191
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7165197
1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7186114
1-[3-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75458792
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172784
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-methylbenzenesulfonamide
CID 71462131
4-[(3S)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145872
4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7126118
4-[(3S)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145849
4-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145869
5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2916506

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 168719887) is 1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCOCC4)cc3)C2)cc1OC.
What is the InChIKey of 1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is KNDNQVRQEAVZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-16(27)26-21(17-4-7-19(8-5-17)25-10-12-30-13-11-25)15-20(24-26)18-6-9-22(28-2)23(14-18)29-3/h4-9,14,21H,10-13,15H2,1-3H3.
What are the key properties of 1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 409.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 168719887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).