2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C31H34FN3O — CID 93229964

IUPAC2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C)c(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)[C@@H](c3ccccc3F)C2)c1
InChIInChI=1S/C31H34FN3O/c1-22-12-13-23(2)27(18-22)29-20-30(26-10-6-7-11-28(26)32)35(33-29)31(36)21-34-16-14-25(15-17-34)19-24-8-4-3-5-9-24/h3-13,18,25,30H,14-17,19-21H2,1-2H3/t30-/m1/s1
InChIKeyLSDDLCUNLSCCGS-SSEXGKCCSA-N
MW483.63 g/mol
LogP6.07
Rot. Bonds6

About 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93229964) has the molecular formula C31H34FN3O and a molecular weight of 483.63 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93229964
Molecular FormulaC31H34FN3O
Molecular Weight483.63 g/mol
Exact Mass483.27
IUPAC Name2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C)c(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)[C@@H](c3ccccc3F)C2)c1
InChIInChI=1S/C31H34FN3O/c1-22-12-13-23(2)27(18-22)29-20-30(26-10-6-7-11-28(26)32)35(33-29)31(36)21-34-16-14-25(15-17-34)19-24-8-4-3-5-9-24/h3-13,18,25,30H,14-17,19-21H2,1-2H3/t30-/m1/s1
InChIKeyLSDDLCUNLSCCGS-SSEXGKCCSA-N
XLogP6.07
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031009
1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 42845213
ethyl 4-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93228080
2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230126
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229225
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93227012
2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229933
2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229207
1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229943
ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46031517
1-[5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 42845184
1-[5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46030767

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93229964) is 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C)c(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)[C@@H](c3ccccc3F)C2)c1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is LSDDLCUNLSCCGS-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H34FN3O/c1-22-12-13-23(2)27(18-22)29-20-30(26-10-6-7-11-28(26)32)35(33-29)31(36)21-34-16-14-25(15-17-34)19-24-8-4-3-5-9-24/h3-13,18,25,30H,14-17,19-21H2,1-2H3/t30-/m1/s1.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 483.63 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93229964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).