[6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate

C29H27ClN2O2 — CID 57060373

IUPAC[6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1CCC(Cn1cc(C(c3ccccc3)c3cccc(Cl)c3)cn1)C2
InChIInChI=1S/C29H27ClN2O2/c1-20(33)34-28-12-6-9-23-15-21(13-14-27(23)28)18-32-19-25(17-31-32)29(22-7-3-2-4-8-22)24-10-5-11-26(30)16-24/h2-12,16-17,19,21,29H,13-15,18H2,1H3
InChIKeyVOSNYTVWBRZLPZ-UHFFFAOYSA-N
MW471.00 g/mol
LogP6.45
Rot. Bonds6

About [6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate

[6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate (PubChem CID 57060373) has the molecular formula C29H27ClN2O2 and a molecular weight of 471.00 g/mol. Its IUPAC name is [6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
PubChem CID57060373
Molecular FormulaC29H27ClN2O2
Molecular Weight471.00 g/mol
Exact Mass470.18
IUPAC Name[6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1CCC(Cn1cc(C(c3ccccc3)c3cccc(Cl)c3)cn1)C2
InChIInChI=1S/C29H27ClN2O2/c1-20(33)34-28-12-6-9-23-15-21(13-14-27(23)28)18-32-19-25(17-31-32)29(22-7-3-2-4-8-22)24-10-5-11-26(30)16-24/h2-12,16-17,19,21,29H,13-15,18H2,1H3
InChIKeyVOSNYTVWBRZLPZ-UHFFFAOYSA-N
XLogP6.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 67699755
2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 10718466
[6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
CID 67698632
[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate
CID 67578255
3-benzhydryl-5-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-1,2-thiazole
CID 15238030
benzhydryl N-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]carbamate
CID 70187498
[(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
CID 95480102
[(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 22101781
2-[[6-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19004218
2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355363
2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 54498262
2-(3-chlorophenoxy)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]propanamide
CID 110280822

Frequently Asked Questions

What is the IUPAC name of [6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The IUPAC name of [6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate (CID 57060373) is [6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The canonical SMILES for [6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate is CC(=O)Oc1cccc2c1CCC(Cn1cc(C(c3ccccc3)c3cccc(Cl)c3)cn1)C2.
What is the InChIKey of [6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The InChIKey is VOSNYTVWBRZLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O2/c1-20(33)34-28-12-6-9-23-15-21(13-14-27(23)28)18-32-19-25(17-31-32)29(22-7-3-2-4-8-22)24-10-5-11-26(30)16-24/h2-12,16-17,19,21,29H,13-15,18H2,1H3.
What are the key properties of [6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
[6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate has a molecular weight of 471.00 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 57060373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).