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

C21H19N7O3S — CID 137304369

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

N-cyclopropyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 137304369) has the molecular formula C21H19N7O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-cyclopropyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide
• PubChem CID: 137304369
• Molecular Formula: C21H19N7O3S
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.13
• IUPAC Name: N-cyclopropyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide
• SMILES: O=C(NC1CC1)c1ccc(-c2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)s1
• InChI: InChI=1S/C21H19N7O3S/c29-19-14(26-21(31)27-19)7-10-9-22-28-17(23-11-1-2-11)8-13(25-18(10)28)15-5-6-16(32-15)20(30)24-12-3-4-12/h5-9,11-12,29H,1-4H2,(H,24,30)(H2,26,27,31)/b10-7+,23-17+
• InChIKey: VNPRUWFAHMBRAS-JJDBKLRKSA-N
• XLogP: 0.68
• TPSA: 140.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide?

The IUPAC name of N-cyclopropyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide (CID 137304369) is N-cyclopropyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-cyclopropyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide?

The canonical SMILES for N-cyclopropyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide is O=C(NC1CC1)c1ccc(-c2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)s1.

What is the InChIKey of N-cyclopropyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide?

The InChIKey is VNPRUWFAHMBRAS-JJDBKLRKSA-N. The full InChI is InChI=1S/C21H19N7O3S/c29-19-14(26-21(31)27-19)7-10-9-22-28-17(23-11-1-2-11)8-13(25-18(10)28)15-5-6-16(32-15)20(30)24-12-3-4-12/h5-9,11-12,29H,1-4H2,(H,24,30)(H2,26,27,31)/b10-7+,23-17+.

What are the key properties of N-cyclopropyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide?

N-cyclopropyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 137304369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).