2-(2-chloro-4-morpholin-2-ylphenyl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanone

C21H19ClFN3O2 — CID 158558850

IUPAC2-(2-chloro-4-morpholin-2-ylphenyl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanone
SMILESO=C(Cc1ccc(C2CNCCO2)cc1Cl)c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H19ClFN3O2/c22-19-9-15(21-12-24-7-8-28-21)2-1-14(19)10-20(27)16-11-25-26(13-16)18-5-3-17(23)4-6-18/h1-6,9,11,13,21,24H,7-8,10,12H2
InChIKeyHQQASTTWNGYDNS-UHFFFAOYSA-N
MW399.85 g/mol
LogP3.75
Rot. Bonds5

About 2-(2-chloro-4-morpholin-2-ylphenyl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanone

2-(2-chloro-4-morpholin-2-ylphenyl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanone (PubChem CID 158558850) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 2-(2-chloro-4-morpholin-2-ylphenyl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-morpholin-2-ylphenyl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanone
PubChem CID158558850
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name2-(2-chloro-4-morpholin-2-ylphenyl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanone
SMILESO=C(Cc1ccc(C2CNCCO2)cc1Cl)c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H19ClFN3O2/c22-19-9-15(21-12-24-7-8-28-21)2-1-14(19)10-20(27)16-11-25-26(13-16)18-5-3-17(23)4-6-18/h1-6,9,11,13,21,24H,7-8,10,12H2
InChIKeyHQQASTTWNGYDNS-UHFFFAOYSA-N
XLogP3.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-chloropyrazol-1-yl)phenyl]morpholine
CID 117414129
1-[1-(5-chloropyrimidin-2-yl)pyrazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone
CID 158287543
N-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 71086815
1-[2-(4-fluorophenyl)triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone
CID 159692507
3-[4-[2-[4-[(2S)-morpholin-2-yl]phenyl]acetyl]pyrazol-1-yl]pyrazine-2-carbonitrile
CID 159609526
N-(3-chloro-4-morpholin-2-ylphenyl)-1-(4-cyanophenyl)pyrazole-4-carboxamide
CID 71086948
N-(4-morpholin-2-ylphenyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide
CID 90047286
2-(3-chloro-4-fluorophenyl)-1,4-oxazepane
CID 43498384
1-(5-chloropyrimidin-2-yl)-N-(4-morpholin-2-ylphenyl)pyrazole-4-carboxamide
CID 90047409
1-(6-chloro-3-pyridinyl)-2-[4-[(2R)-morpholin-2-yl]phenyl]ethanone
CID 58315544
2-(4-fluorophenyl)-N-(4-morpholin-2-ylphenyl)triazole-4-carboxamide
CID 90047217
1-(4-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride
CID 71087883

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-morpholin-2-ylphenyl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-morpholin-2-ylphenyl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanone (CID 158558850) is 2-(2-chloro-4-morpholin-2-ylphenyl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-morpholin-2-ylphenyl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-morpholin-2-ylphenyl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanone is O=C(Cc1ccc(C2CNCCO2)cc1Cl)c1cnn(-c2ccc(F)cc2)c1.
What is the InChIKey of 2-(2-chloro-4-morpholin-2-ylphenyl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanone?
The InChIKey is HQQASTTWNGYDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c22-19-9-15(21-12-24-7-8-28-21)2-1-14(19)10-20(27)16-11-25-26(13-16)18-5-3-17(23)4-6-18/h1-6,9,11,13,21,24H,7-8,10,12H2.
What are the key properties of 2-(2-chloro-4-morpholin-2-ylphenyl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanone?
2-(2-chloro-4-morpholin-2-ylphenyl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanone has a molecular weight of 399.85 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-morpholin-2-ylphenyl)-1-[1-(4-fluorophenyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 158558850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).