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

C25H31ClN4O — CID 42844470

IUPAC1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
SMILESCc1ccc(C2CC(c3ccccc3Cl)=NN2C(=O)CN(C)C2CCN(C)CC2)cc1
InChIInChI=1S/C25H31ClN4O/c1-18-8-10-19(11-9-18)24-16-23(21-6-4-5-7-22(21)26)27-30(24)25(31)17-29(3)20-12-14-28(2)15-13-20/h4-11,20,24H,12-17H2,1-3H3
InChIKeyAQOIXIVQZMWZIZ-UHFFFAOYSA-N
MW439.00 g/mol
LogP4.35
Rot. Bonds5

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

1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone (PubChem CID 42844470) has the molecular formula C25H31ClN4O and a molecular weight of 439.00 g/mol. Its IUPAC name is 1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone.

Molecular Properties

Compound Name1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
PubChem CID42844470
Molecular FormulaC25H31ClN4O
Molecular Weight439.00 g/mol
Exact Mass438.22
IUPAC Name1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
SMILESCc1ccc(C2CC(c3ccccc3Cl)=NN2C(=O)CN(C)C2CCN(C)CC2)cc1
InChIInChI=1S/C25H31ClN4O/c1-18-8-10-19(11-9-18)24-16-23(21-6-4-5-7-22(21)26)27-30(24)25(31)17-29(3)20-12-14-28(2)15-13-20/h4-11,20,24H,12-17H2,1-3H3
InChIKeyAQOIXIVQZMWZIZ-UHFFFAOYSA-N
XLogP4.35
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl(methyl)amino]-1-[(3R)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226483
1-[5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 42844971
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 93129221
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93129219
N-[2-[(3S)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93130860
1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46029769
1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea
CID 93129306
1-[5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 46154155
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93227265
1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 93129308
1-[5-(2-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 42844628
2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93132225

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone?
The IUPAC name of 1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone (CID 42844470) is 1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone.
What is the SMILES notation for 1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone?
The canonical SMILES for 1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone is Cc1ccc(C2CC(c3ccccc3Cl)=NN2C(=O)CN(C)C2CCN(C)CC2)cc1.
What is the InChIKey of 1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone?
The InChIKey is AQOIXIVQZMWZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O/c1-18-8-10-19(11-9-18)24-16-23(21-6-4-5-7-22(21)26)27-30(24)25(31)17-29(3)20-12-14-28(2)15-13-20/h4-11,20,24H,12-17H2,1-3H3.
What are the key properties of 1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone?
1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone has a molecular weight of 439.00 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone is sourced from PubChem (CID 42844470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).