methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate

C16H14N4O3S — CID 58314233

IUPACmethyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(C=O)c3n2)s1
InChIInChI=1S/C16H14N4O3S/c1-23-16(22)13-5-4-12(24-13)11-6-14(18-10-2-3-10)20-15(19-11)9(8-21)7-17-20/h4-8,10,18H,2-3H2,1H3
InChIKeyANDHIHZGQZJJSY-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.63
Rot. Bonds5

About methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate

methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate (PubChem CID 58314233) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate
PubChem CID58314233
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Namemethyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(C=O)c3n2)s1
InChIInChI=1S/C16H14N4O3S/c1-23-16(22)13-5-4-12(24-13)11-6-14(18-10-2-3-10)20-15(19-11)9(8-21)7-17-20/h4-8,10,18H,2-3H2,1H3
InChIKeyANDHIHZGQZJJSY-UHFFFAOYSA-N
XLogP2.63
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate (CID 58314233) is methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(C=O)c3n2)s1.
What is the InChIKey of methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?
The InChIKey is ANDHIHZGQZJJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-23-16(22)13-5-4-12(24-13)11-6-14(18-10-2-3-10)20-15(19-11)9(8-21)7-17-20/h4-8,10,18H,2-3H2,1H3.
What are the key properties of methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?
methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate has a molecular weight of 342.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate is sourced from PubChem (CID 58314233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).