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

C21H21ClFN3O2 — CID 42844499

IUPAC1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)N1N=C(c2ccc(F)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFN3O2/c22-17-5-1-16(2-6-17)20-13-19(15-3-7-18(23)8-4-15)24-26(20)21(27)14-25-9-11-28-12-10-25/h1-8,20H,9-14H2
InChIKeyMGRBOHHHUZIMNN-UHFFFAOYSA-N
MW401.87 g/mol
LogP3.49
Rot. Bonds4

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

1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone (PubChem CID 42844499) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
PubChem CID42844499
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)N1N=C(c2ccc(F)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFN3O2/c22-17-5-1-16(2-6-17)20-13-19(15-3-7-18(23)8-4-15)24-26(20)21(27)14-25-9-11-28-12-10-25/h1-8,20H,9-14H2
InChIKeyMGRBOHHHUZIMNN-UHFFFAOYSA-N
XLogP3.49
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93226642
1-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46029935
1-[(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93226812
1-[(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 93226824
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 1384335
1-[5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 46154154
1-[5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 42844621
1-[(3R)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93229561
2-(4-benzylpiperazin-1-yl)-1-[(3R)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226455
1-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93226712
1-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 46029888

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone (CID 42844499) is 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone is O=C(CN1CCOCC1)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-morpholin-4-ylethanone?
The InChIKey is MGRBOHHHUZIMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c22-17-5-1-16(2-6-17)20-13-19(15-3-7-18(23)8-4-15)24-26(20)21(27)14-25-9-11-28-12-10-25/h1-8,20H,9-14H2.
What are the key properties of 1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone has a molecular weight of 401.87 g/mol, XLogP of 3.49, 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-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 42844499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).