2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C29H33N3O2 — CID 32700570

IUPAC2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCCCCCC2)cc1
InChIInChI=1S/C29H33N3O2/c1-34-26-15-13-23(14-16-26)28-20-27(25-12-11-22-9-5-6-10-24(22)19-25)30-32(28)29(33)21-31-17-7-3-2-4-8-18-31/h5-6,9-16,19,28H,2-4,7-8,17-18,20-21H2,1H3/t28-/m1/s1
InChIKeyYJGBVQZHDKGUNM-MUUNZHRXSA-N
MW455.60 g/mol
LogP5.79
Rot. Bonds5

About 2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 32700570) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID32700570
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCCCCCC2)cc1
InChIInChI=1S/C29H33N3O2/c1-34-26-15-13-23(14-16-26)28-20-27(25-12-11-22-9-5-6-10-24(22)19-25)30-32(28)29(33)21-31-17-7-3-2-4-8-18-31/h5-6,9-16,19,28H,2-4,7-8,17-18,20-21H2,1H3/t28-/m1/s1
InChIKeyYJGBVQZHDKGUNM-MUUNZHRXSA-N
XLogP5.79
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 25352601
1-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 4881917
1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2964804
1-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93226712
1-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 46029888
2-chloro-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 5019320
1-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 41144473
1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228669
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93227291
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 98398292
1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2953411
5,5-diethyl-3-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 3682631

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 32700570) is 2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCCCCCC2)cc1.
What is the InChIKey of 2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is YJGBVQZHDKGUNM-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-34-26-15-13-23(14-16-26)28-20-27(25-12-11-22-9-5-6-10-24(22)19-25)30-32(28)29(33)21-31-17-7-3-2-4-8-18-31/h5-6,9-16,19,28H,2-4,7-8,17-18,20-21H2,1H3/t28-/m1/s1.
What are the key properties of 2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 455.60 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 32700570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).