1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone

C23H26ClFN4O2 — CID 42817330

IUPAC1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone
SMILESO=C(CNCCN1CCOCC1)N1N=C(c2ccc(F)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClFN4O2/c24-19-5-1-18(2-6-19)22-15-21(17-3-7-20(25)8-4-17)27-29(22)23(30)16-26-9-10-28-11-13-31-14-12-28/h1-8,22,26H,9-16H2
InChIKeyWZHMCUJRJURCLO-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.08
Rot. Bonds7

About 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone

1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone (PubChem CID 42817330) has the molecular formula C23H26ClFN4O2 and a molecular weight of 444.94 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone
PubChem CID42817330
Molecular FormulaC23H26ClFN4O2
Molecular Weight444.94 g/mol
Exact Mass444.17
IUPAC Name1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone
SMILESO=C(CNCCN1CCOCC1)N1N=C(c2ccc(F)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClFN4O2/c24-19-5-1-18(2-6-19)22-15-21(17-3-7-20(25)8-4-17)27-29(22)23(30)16-26-9-10-28-11-13-31-14-12-28/h1-8,22,26H,9-16H2
InChIKeyWZHMCUJRJURCLO-UHFFFAOYSA-N
XLogP3.08
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 42844499
1-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93226642
N-[2-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
CID 83289057
1-[2-[(3S)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-morpholin-4-ylethyl)urea
CID 93130310
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
N-[2-[5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
CID 51067525
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ylpropan-1-one
CID 7165190
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
N-[2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 93132441
1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 93226641
N-[2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide
CID 83279861
N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide
CID 93130811

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone (CID 42817330) is 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone is O=C(CNCCN1CCOCC1)N1N=C(c2ccc(F)cc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone?
The InChIKey is WZHMCUJRJURCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O2/c24-19-5-1-18(2-6-19)22-15-21(17-3-7-20(25)8-4-17)27-29(22)23(30)16-26-9-10-28-11-13-31-14-12-28/h1-8,22,26H,9-16H2.
What are the key properties of 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone?
1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone has a molecular weight of 444.94 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylethylamino)ethanone is sourced from PubChem (CID 42817330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).