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

C25H30ClN3O — CID 46031120

IUPAC1-[5-(2-chlorophenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
SMILESCc1ccc(C)c(C2CC(c3ccccc3Cl)=NN2C(=O)CN2CCCCC2C)c1
InChIInChI=1S/C25H30ClN3O/c1-17-11-12-18(2)21(14-17)24-15-23(20-9-4-5-10-22(20)26)27-29(24)25(30)16-28-13-7-6-8-19(28)3/h4-5,9-12,14,19,24H,6-8,13,15-16H2,1-3H3
InChIKeyNVJNMIHFIHBERS-UHFFFAOYSA-N
MW423.99 g/mol
LogP5.51
Rot. Bonds4

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

1-[5-(2-chlorophenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone (PubChem CID 46031120) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is 1-[5-(2-chlorophenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[5-(2-chlorophenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
PubChem CID46031120
Molecular FormulaC25H30ClN3O
Molecular Weight423.99 g/mol
Exact Mass423.21
IUPAC Name1-[5-(2-chlorophenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
SMILESCc1ccc(C)c(C2CC(c3ccccc3Cl)=NN2C(=O)CN2CCCCC2C)c1
InChIInChI=1S/C25H30ClN3O/c1-17-11-12-18(2)21(14-17)24-15-23(20-9-4-5-10-22(20)26)27-29(24)25(30)16-28-13-7-6-8-19(28)3/h4-5,9-12,14,19,24H,6-8,13,15-16H2,1-3H3
InChIKeyNVJNMIHFIHBERS-UHFFFAOYSA-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-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 42845103
1-[5-(2-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 42844628
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)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 93228550
1-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 93228822
ethyl 1-[2-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030560
1-[(3R)-3-(2-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 93229757
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-[(3R)-3-(2-chlorophenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228505
1-[(3S)-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 129421111
2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229207
1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 98632075

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chlorophenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[5-(2-chlorophenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone (CID 46031120) is 1-[5-(2-chlorophenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[5-(2-chlorophenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[5-(2-chlorophenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone is Cc1ccc(C)c(C2CC(c3ccccc3Cl)=NN2C(=O)CN2CCCCC2C)c1.
What is the InChIKey of 1-[5-(2-chlorophenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is NVJNMIHFIHBERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O/c1-17-11-12-18(2)21(14-17)24-15-23(20-9-4-5-10-22(20)26)27-29(24)25(30)16-28-13-7-6-8-19(28)3/h4-5,9-12,14,19,24H,6-8,13,15-16H2,1-3H3.
What are the key properties of 1-[5-(2-chlorophenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
1-[5-(2-chlorophenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(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-[5-(2-chlorophenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 46031120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).