methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate

C12H14N2O2S — CID 166063067

IUPACmethyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Cn1nc(C)cc1C
InChIInChI=1S/C12H14N2O2S/c1-8-6-9(2)14(13-8)7-10-4-5-17-11(10)12(15)16-3/h4-6H,7H2,1-3H3
InChIKeyCOYFYFNCUCANIN-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.40
Rot. Bonds3

About methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate

methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate (PubChem CID 166063067) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate
PubChem CID166063067
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Namemethyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Cn1nc(C)cc1C
InChIInChI=1S/C12H14N2O2S/c1-8-6-9(2)14(13-8)7-10-4-5-17-11(10)12(15)16-3/h4-6H,7H2,1-3H3
InChIKeyCOYFYFNCUCANIN-UHFFFAOYSA-N
XLogP2.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate (CID 166063067) is methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate is COC(=O)c1sccc1Cn1nc(C)cc1C.
What is the InChIKey of methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate?
The InChIKey is COYFYFNCUCANIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8-6-9(2)14(13-8)7-10-4-5-17-11(10)12(15)16-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate?
methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 166063067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).