1-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone

C23H26ClN3O2 — CID 46029854

IUPAC1-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCOCC3)C(c3ccc(Cl)cc3)C2)cc1C
InChIInChI=1S/C23H26ClN3O2/c1-16-3-4-19(13-17(16)2)21-14-22(18-5-7-20(24)8-6-18)27(25-21)23(28)15-26-9-11-29-12-10-26/h3-8,13,22H,9-12,14-15H2,1-2H3
InChIKeyHZMGHYCSNKUWMC-UHFFFAOYSA-N
MW411.93 g/mol
LogP3.97
Rot. Bonds4

About 1-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone

1-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone (PubChem CID 46029854) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
PubChem CID46029854
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name1-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCOCC3)C(c3ccc(Cl)cc3)C2)cc1C
InChIInChI=1S/C23H26ClN3O2/c1-16-3-4-19(13-17(16)2)21-14-22(18-5-7-20(24)8-6-18)27(25-21)23(28)15-26-9-11-29-12-10-26/h3-8,13,22H,9-12,14-15H2,1-2H3
InChIKeyHZMGHYCSNKUWMC-UHFFFAOYSA-N
XLogP3.97
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone (CID 46029854) is 1-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone is Cc1ccc(C2=NN(C(=O)CN3CCOCC3)C(c3ccc(Cl)cc3)C2)cc1C.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
The InChIKey is HZMGHYCSNKUWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-16-3-4-19(13-17(16)2)21-14-22(18-5-7-20(24)8-6-18)27(25-21)23(28)15-26-9-11-29-12-10-26/h3-8,13,22H,9-12,14-15H2,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
1-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone has a molecular weight of 411.93 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 46029854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).