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

C24H28ClN3O — CID 93229562

IUPAC1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
SMILESCc1ccc(C)c(C2=NN(C(=O)CN3CCCCC3)[C@H](c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C24H28ClN3O/c1-17-6-7-18(2)21(14-17)22-15-23(19-8-10-20(25)11-9-19)28(26-22)24(29)16-27-12-4-3-5-13-27/h6-11,14,23H,3-5,12-13,15-16H2,1-2H3/t23-/m0/s1
InChIKeyHDKDXXMWGKATOC-QHCPKHFHSA-N
MW409.96 g/mol
LogP5.12
Rot. Bonds4

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

1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone (PubChem CID 93229562) has the molecular formula C24H28ClN3O and a molecular weight of 409.96 g/mol. Its IUPAC name is 1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
PubChem CID93229562
Molecular FormulaC24H28ClN3O
Molecular Weight409.96 g/mol
Exact Mass409.19
IUPAC Name1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
SMILESCc1ccc(C)c(C2=NN(C(=O)CN3CCCCC3)[C@H](c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C24H28ClN3O/c1-17-6-7-18(2)21(14-17)22-15-23(19-8-10-20(25)11-9-19)28(26-22)24(29)16-27-12-4-3-5-13-27/h6-11,14,23H,3-5,12-13,15-16H2,1-2H3/t23-/m0/s1
InChIKeyHDKDXXMWGKATOC-QHCPKHFHSA-N
XLogP5.12
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 ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229564
2-(4-benzylpiperazin-1-yl)-1-[3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031335
1-[5-(2,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 46030944
1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 93229566
1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93228328
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-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46030767
1-[(3R)-3-(2-chlorophenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228505
2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031009
ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93228029

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone (CID 93229562) is 1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone is Cc1ccc(C)c(C2=NN(C(=O)CN3CCCCC3)[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-piperidin-1-ylethanone?
The InChIKey is HDKDXXMWGKATOC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28ClN3O/c1-17-6-7-18(2)21(14-17)22-15-23(19-8-10-20(25)11-9-19)28(26-22)24(29)16-27-12-4-3-5-13-27/h6-11,14,23H,3-5,12-13,15-16H2,1-2H3/t23-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone has a molecular weight of 409.96 g/mol, XLogP of 5.12, 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-piperidin-1-ylethanone is sourced from PubChem (CID 93229562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).