1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone

C24H21ClFN3O — CID 93226641

IUPAC1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
SMILESCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C24H21ClFN3O/c1-28(21-5-3-2-4-6-21)16-24(30)29-23(18-7-11-19(25)12-8-18)15-22(27-29)17-9-13-20(26)14-10-17/h2-14,23H,15-16H2,1H3/t23-/m1/s1
InChIKeyYMSRXJQNXFNSGC-HSZRJFAPSA-N
MW421.90 g/mol
LogP5.29
Rot. Bonds5

About 1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone

1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone (PubChem CID 93226641) has the molecular formula C24H21ClFN3O and a molecular weight of 421.90 g/mol. Its IUPAC name is 1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
PubChem CID93226641
Molecular FormulaC24H21ClFN3O
Molecular Weight421.90 g/mol
Exact Mass421.14
IUPAC Name1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
SMILESCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C24H21ClFN3O/c1-28(21-5-3-2-4-6-21)16-24(30)29-23(18-7-11-19(25)12-8-18)15-22(27-29)17-9-13-20(26)14-10-17/h2-14,23H,15-16H2,1H3/t23-/m1/s1
InChIKeyYMSRXJQNXFNSGC-HSZRJFAPSA-N
XLogP5.29
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.90
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone with MolForge

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Related Compounds

2-[benzyl(methyl)amino]-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 42845127
1-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 42844639
2-[benzyl(methyl)amino]-1-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031397
1-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclohexyl(methyl)amino]ethanone
CID 42844553
1-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 42844499
4-[(3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 935727
4-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3712844
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
1-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25147362
5-[(3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7058560
1-[5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 42844621
2-(4-benzylpiperazin-1-yl)-1-[(3R)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226455

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone?
The IUPAC name of 1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone (CID 93226641) is 1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone.
What is the SMILES notation for 1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone?
The canonical SMILES for 1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone is CN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone?
The InChIKey is YMSRXJQNXFNSGC-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H21ClFN3O/c1-28(21-5-3-2-4-6-21)16-24(30)29-23(18-7-11-19(25)12-8-18)15-22(27-29)17-9-13-20(26)14-10-17/h2-14,23H,15-16H2,1H3/t23-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone?
1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone has a molecular weight of 421.90 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone is sourced from PubChem (CID 93226641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).