1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

C21H28N2O2 — CID 86890584

IUPAC1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OC1CCc2ccccc2C1
InChIInChI=1S/C21H28N2O2/c1-14(2)13-23-16(4)20(15(3)22-23)12-21(24)25-19-10-9-17-7-5-6-8-18(17)11-19/h5-8,14,19H,9-13H2,1-4H3
InChIKeyPLOLEYNOFKBUFF-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.80
Rot. Bonds5

About 1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (PubChem CID 86890584) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Name1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
PubChem CID86890584
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OC1CCc2ccccc2C1
InChIInChI=1S/C21H28N2O2/c1-14(2)13-23-16(4)20(15(3)22-23)12-21(24)25-19-10-9-17-7-5-6-8-18(17)11-19/h5-8,14,19H,9-13H2,1-4H3
InChIKeyPLOLEYNOFKBUFF-UHFFFAOYSA-N
XLogP3.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The IUPAC name of 1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (CID 86890584) is 1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.
What is the SMILES notation for 1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The canonical SMILES for 1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is Cc1nn(CC(C)C)c(C)c1CC(=O)OC1CCc2ccccc2C1.
What is the InChIKey of 1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The InChIKey is PLOLEYNOFKBUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-14(2)13-23-16(4)20(15(3)22-23)12-21(24)25-19-10-9-17-7-5-6-8-18(17)11-19/h5-8,14,19H,9-13H2,1-4H3.
What are the key properties of 1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate has a molecular weight of 340.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydronaphthalen-2-yl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 86890584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).