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

C23H26ClN3O2 — CID 93226642

IUPAC1-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCOCC3)[C@H](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/t22-/m0/s1
InChIKeyHZMGHYCSNKUWMC-QFIPXVFZSA-N
MW411.93 g/mol
LogP3.97
Rot. Bonds4

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

1-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone (PubChem CID 93226642) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 1-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
PubChem CID93226642
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name1-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCOCC3)[C@H](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/t22-/m0/s1
InChIKeyHZMGHYCSNKUWMC-QFIPXVFZSA-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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Related Compounds

1-[(3R)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93229561
1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 42844499
1-[5-(3,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 42844693
1-[(3R)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93227150
2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46030066
N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 93132010
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 1384335
ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030352
2-chloro-1-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93143934
1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone
CID 42817330
1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93229562
N-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 93132016

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone (CID 93226642) is 1-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone is Cc1ccc(C2=NN(C(=O)CN3CCOCC3)[C@H](c3ccc(Cl)cc3)C2)cc1C.
What is the InChIKey of 1-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
The InChIKey is HZMGHYCSNKUWMC-QFIPXVFZSA-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/t22-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
1-[(3S)-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-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 93226642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).