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

C24H28ClN3O — CID 42845103

IUPAC1-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
SMILESCc1ccccc1C1CC(c2ccccc2Cl)=NN1C(=O)CN1CCCCC1C
InChIInChI=1S/C24H28ClN3O/c1-17-9-3-4-11-19(17)23-15-22(20-12-5-6-13-21(20)25)26-28(23)24(29)16-27-14-8-7-10-18(27)2/h3-6,9,11-13,18,23H,7-8,10,14-16H2,1-2H3
InChIKeyXNSXCVOOAUUHSM-UHFFFAOYSA-N
MW409.96 g/mol
LogP5.20
Rot. Bonds4

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

1-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone (PubChem CID 42845103) has the molecular formula C24H28ClN3O and a molecular weight of 409.96 g/mol. Its IUPAC name is 1-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
PubChem CID42845103
Molecular FormulaC24H28ClN3O
Molecular Weight409.96 g/mol
Exact Mass409.19
IUPAC Name1-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
SMILESCc1ccccc1C1CC(c2ccccc2Cl)=NN1C(=O)CN1CCCCC1C
InChIInChI=1S/C24H28ClN3O/c1-17-9-3-4-11-19(17)23-15-22(20-12-5-6-13-21(20)25)26-28(23)24(29)16-27-14-8-7-10-18(27)2/h3-6,9,11-13,18,23H,7-8,10,14-16H2,1-2H3
InChIKeyXNSXCVOOAUUHSM-UHFFFAOYSA-N
XLogP5.20
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(2-chlorophenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 46031120
1-[5-(2-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 42844628
1-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 93228550
ethyl 1-[2-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030560
1-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 93228822
1-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 42845105
1-[(3R)-3-(2-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 93229757
1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 98632075
1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 93229566
ethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632339
1-[(3S)-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 129421111
1-[5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 42844570

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone (CID 42845103) is 1-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone is Cc1ccccc1C1CC(c2ccccc2Cl)=NN1C(=O)CN1CCCCC1C.
What is the InChIKey of 1-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is XNSXCVOOAUUHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O/c1-17-9-3-4-11-19(17)23-15-22(20-12-5-6-13-21(20)25)26-28(23)24(29)16-27-14-8-7-10-18(27)2/h3-6,9,11-13,18,23H,7-8,10,14-16H2,1-2H3.
What are the key properties of 1-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
1-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 409.96 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 42845103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).