methyl 5-[1-(isoquinolin-1-ylmethyl)pyrazol-3-yl]thiophene-2-carboxylate

C19H15N3O2S — CID 58657150

IUPACmethyl 5-[1-(isoquinolin-1-ylmethyl)pyrazol-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccn(Cc3nccc4ccccc34)n2)s1
InChIInChI=1S/C19H15N3O2S/c1-24-19(23)18-7-6-17(25-18)15-9-11-22(21-15)12-16-14-5-3-2-4-13(14)8-10-20-16/h2-11H,12H2,1H3
InChIKeyRCDSSKCPKJUFDW-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.99
Rot. Bonds4

About methyl 5-[1-(isoquinolin-1-ylmethyl)pyrazol-3-yl]thiophene-2-carboxylate

methyl 5-[1-(isoquinolin-1-ylmethyl)pyrazol-3-yl]thiophene-2-carboxylate (PubChem CID 58657150) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is methyl 5-[1-(isoquinolin-1-ylmethyl)pyrazol-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(isoquinolin-1-ylmethyl)pyrazol-3-yl]thiophene-2-carboxylate
PubChem CID58657150
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Namemethyl 5-[1-(isoquinolin-1-ylmethyl)pyrazol-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccn(Cc3nccc4ccccc34)n2)s1
InChIInChI=1S/C19H15N3O2S/c1-24-19(23)18-7-6-17(25-18)15-9-11-22(21-15)12-16-14-5-3-2-4-13(14)8-10-20-16/h2-11H,12H2,1H3
InChIKeyRCDSSKCPKJUFDW-UHFFFAOYSA-N
XLogP3.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(isoquinolin-1-ylmethyl)pyrazol-3-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[1-(isoquinolin-1-ylmethyl)pyrazol-3-yl]thiophene-2-carboxylate (CID 58657150) is methyl 5-[1-(isoquinolin-1-ylmethyl)pyrazol-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(isoquinolin-1-ylmethyl)pyrazol-3-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[1-(isoquinolin-1-ylmethyl)pyrazol-3-yl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2ccn(Cc3nccc4ccccc34)n2)s1.
What is the InChIKey of methyl 5-[1-(isoquinolin-1-ylmethyl)pyrazol-3-yl]thiophene-2-carboxylate?
The InChIKey is RCDSSKCPKJUFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-24-19(23)18-7-6-17(25-18)15-9-11-22(21-15)12-16-14-5-3-2-4-13(14)8-10-20-16/h2-11H,12H2,1H3.
What are the key properties of methyl 5-[1-(isoquinolin-1-ylmethyl)pyrazol-3-yl]thiophene-2-carboxylate?
methyl 5-[1-(isoquinolin-1-ylmethyl)pyrazol-3-yl]thiophene-2-carboxylate has a molecular weight of 349.42 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(isoquinolin-1-ylmethyl)pyrazol-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 58657150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).