methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate

C35H30N10O7S2 — CID 159336857

IUPACmethyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)s1.COC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(C=O)c3n2)s1
InChIInChI=1S/C19H16N6O4S.C16H14N4O3S/c1-29-18(27)14-5-4-13(30-14)11-7-15(21-10-2-3-10)25-16(22-11)9(8-20-25)6-12-17(26)24-19(28)23-12;1-23-16(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/h4-8,10,26H,2-3H2,1H3,(H2,23,24,28);4-8,10,18H,2-3H2,1H3/b9-6?,21-15+;
InChIKeyYRVNAQCFFZUFPC-LVDJOXNWSA-N
MW766.82 g/mol
LogP3.21
Rot. Bonds9

About methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate

methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate (PubChem CID 159336857) has the molecular formula C35H30N10O7S2 and a molecular weight of 766.82 g/mol. Its IUPAC name is methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[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;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate
PubChem CID159336857
Molecular FormulaC35H30N10O7S2
Molecular Weight766.82 g/mol
Exact Mass766.17
IUPAC Namemethyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)s1.COC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(C=O)c3n2)s1
InChIInChI=1S/C19H16N6O4S.C16H14N4O3S/c1-29-18(27)14-5-4-13(30-14)11-7-15(21-10-2-3-10)25-16(22-11)9(8-20-25)6-12-17(26)24-19(28)23-12;1-23-16(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/h4-8,10,26H,2-3H2,1H3,(H2,23,24,28);4-8,10,18H,2-3H2,1H3/b9-6?,21-15+;
InChIKeyYRVNAQCFFZUFPC-LVDJOXNWSA-N
XLogP3.21
TPSA223.32 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.82
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate with MolForge

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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;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[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;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate (CID 159336857) is methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[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;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[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;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2c/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)s1.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;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?
The InChIKey is YRVNAQCFFZUFPC-LVDJOXNWSA-N. The full InChI is InChI=1S/C19H16N6O4S.C16H14N4O3S/c1-29-18(27)14-5-4-13(30-14)11-7-15(21-10-2-3-10)25-16(22-11)9(8-20-25)6-12-17(26)24-19(28)23-12;1-23-16(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/h4-8,10,26H,2-3H2,1H3,(H2,23,24,28);4-8,10,18H,2-3H2,1H3/b9-6?,21-15+;.
What are the key properties of methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?
methyl 5-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate has a molecular weight of 766.82 g/mol, XLogP of 3.21, 9 rotatable bonds, 4 hydrogen bond donors, and 17 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;methyl 5-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate is sourced from PubChem (CID 159336857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).