propan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate

C20H22N2O2S — CID 161421420

IUPACpropan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate
SMILESCc1cccc(-c2ccc(-c3cc(C)nn3CC(=O)OC(C)C)s2)c1
InChIInChI=1S/C20H22N2O2S/c1-13(2)24-20(23)12-22-17(11-15(4)21-22)19-9-8-18(25-19)16-7-5-6-14(3)10-16/h5-11,13H,12H2,1-4H3
InChIKeyGYLVHMYMXGWYAB-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.85
Rot. Bonds5

About propan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate

propan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate (PubChem CID 161421420) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is propan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate
PubChem CID161421420
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Namepropan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate
SMILESCc1cccc(-c2ccc(-c3cc(C)nn3CC(=O)OC(C)C)s2)c1
InChIInChI=1S/C20H22N2O2S/c1-13(2)24-20(23)12-22-17(11-15(4)21-22)19-9-8-18(25-19)16-7-5-6-14(3)10-16/h5-11,13H,12H2,1-4H3
InChIKeyGYLVHMYMXGWYAB-UHFFFAOYSA-N
XLogP4.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate (CID 161421420) is propan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate is Cc1cccc(-c2ccc(-c3cc(C)nn3CC(=O)OC(C)C)s2)c1.
What is the InChIKey of propan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate?
The InChIKey is GYLVHMYMXGWYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-13(2)24-20(23)12-22-17(11-15(4)21-22)19-9-8-18(25-19)16-7-5-6-14(3)10-16/h5-11,13H,12H2,1-4H3.
What are the key properties of propan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate?
propan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate has a molecular weight of 354.48 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 161421420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).