methyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate

C20H20N2O2S — CID 68761878

IUPACmethyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate
SMILESC=CCc1nn(Cc2ccccc2)cc1-c1sc(C(=O)OC)cc1C
InChIInChI=1S/C20H20N2O2S/c1-4-8-17-16(19-14(2)11-18(25-19)20(23)24-3)13-22(21-17)12-15-9-6-5-7-10-15/h4-7,9-11,13H,1,8,12H2,2-3H3
InChIKeyUITUZXYSHBYRJS-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.48
Rot. Bonds6

About methyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate

methyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate (PubChem CID 68761878) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate
PubChem CID68761878
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Namemethyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate
SMILESC=CCc1nn(Cc2ccccc2)cc1-c1sc(C(=O)OC)cc1C
InChIInChI=1S/C20H20N2O2S/c1-4-8-17-16(19-14(2)11-18(25-19)20(23)24-3)13-22(21-17)12-15-9-6-5-7-10-15/h4-7,9-11,13H,1,8,12H2,2-3H3
InChIKeyUITUZXYSHBYRJS-UHFFFAOYSA-N
XLogP4.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate (CID 68761878) is methyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate is C=CCc1nn(Cc2ccccc2)cc1-c1sc(C(=O)OC)cc1C.
What is the InChIKey of methyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate?
The InChIKey is UITUZXYSHBYRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-4-8-17-16(19-14(2)11-18(25-19)20(23)24-3)13-22(21-17)12-15-9-6-5-7-10-15/h4-7,9-11,13H,1,8,12H2,2-3H3.
What are the key properties of methyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate?
methyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 68761878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).