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5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide

C20H19N7O4S — CID 137317597

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide
SMILESCON(C)C(=O)c1ccc(-c2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)s1
InChIInChI=1S/C20H19N7O4S/c1-26(31-2)19(29)15-6-5-14(32-15)12-8-16(22-11-3-4-11)27-17(23-12)10(9-21-27)7-13-18(28)25-20(30)24-13/h5-9,11,28H,3-4H2,1-2H3,(H2,24,25,30)/b10-7+,22-16+
InChIKeyPNLXDQAZLHEOJU-OJNBDAIYSA-N
MW453.48 g/mol
LogP0.42
Rot. Bonds5

About 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide

5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide (PubChem CID 137317597) has the molecular formula C20H19N7O4S and a molecular weight of 453.48 g/mol. Its IUPAC name is 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide
PubChem CID137317597
Molecular FormulaC20H19N7O4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC Name5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide
SMILESCON(C)C(=O)c1ccc(-c2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)s1
InChIInChI=1S/C20H19N7O4S/c1-26(31-2)19(29)15-6-5-14(32-15)12-8-16(22-11-3-4-11)27-17(23-12)10(9-21-27)7-13-18(28)25-20(30)24-13/h5-9,11,28H,3-4H2,1-2H3,(H2,24,25,30)/b10-7+,22-16+
InChIKeyPNLXDQAZLHEOJU-OJNBDAIYSA-N
XLogP0.42
TPSA140.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide (CID 137317597) is 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide is CON(C)C(=O)c1ccc(-c2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)s1.
What is the InChIKey of 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide?
The InChIKey is PNLXDQAZLHEOJU-OJNBDAIYSA-N. The full InChI is InChI=1S/C20H19N7O4S/c1-26(31-2)19(29)15-6-5-14(32-15)12-8-16(22-11-3-4-11)27-17(23-12)10(9-21-27)7-13-18(28)25-20(30)24-13/h5-9,11,28H,3-4H2,1-2H3,(H2,24,25,30)/b10-7+,22-16+.
What are the key properties of 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide?
5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide has a molecular weight of 453.48 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 137317597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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