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

C25H30ClN3O — CID 93229566

IUPAC1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCc1ccc(C)c(C2=NN(C(=O)CN3CCCC[C@@H]3C)[C@H](c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C25H30ClN3O/c1-17-7-8-18(2)22(14-17)23-15-24(20-9-11-21(26)12-10-20)29(27-23)25(30)16-28-13-5-4-6-19(28)3/h7-12,14,19,24H,4-6,13,15-16H2,1-3H3/t19-,24-/m0/s1
InChIKeyNTNBWGVUMLAPRI-CYFREDJKSA-N
MW423.99 g/mol
LogP5.51
Rot. Bonds4

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

1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 93229566) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is 1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID93229566
Molecular FormulaC25H30ClN3O
Molecular Weight423.99 g/mol
Exact Mass423.21
IUPAC Name1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCc1ccc(C)c(C2=NN(C(=O)CN3CCCC[C@@H]3C)[C@H](c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C25H30ClN3O/c1-17-7-8-18(2)22(14-17)23-15-24(20-9-11-21(26)12-10-20)29(27-23)25(30)16-28-13-5-4-6-19(28)3/h7-12,14,19,24H,4-6,13,15-16H2,1-3H3/t19-,24-/m0/s1
InChIKeyNTNBWGVUMLAPRI-CYFREDJKSA-N
XLogP5.51
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.99
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93229562
1-[5-(2-chlorophenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 46031120
1-[(3R)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93229561
ethyl 1-[2-[3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46031337
1-[(3S)-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 129421111
1-[5-(2-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 42844628
2-(4-benzylpiperazin-1-yl)-1-[3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031335
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229564
1-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 42845103
1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 129420976
ethyl 1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228381
1-[5-(2,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 46030944

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 93229566) is 1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone is Cc1ccc(C)c(C2=NN(C(=O)CN3CCCC[C@@H]3C)[C@H](c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of 1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is NTNBWGVUMLAPRI-CYFREDJKSA-N. The full InChI is InChI=1S/C25H30ClN3O/c1-17-7-8-18(2)22(14-17)23-15-24(20-9-11-21(26)12-10-20)29(27-23)25(30)16-28-13-5-4-6-19(28)3/h7-12,14,19,24H,4-6,13,15-16H2,1-3H3/t19-,24-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone?
1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 423.99 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 93229566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).