N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(4-isocyanothiophen-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H14F3N5OS — CID 140822146

About N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(4-isocyanothiophen-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(4-isocyanothiophen-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140822146) has the molecular formula C18H14F3N5OS and a molecular weight of 405.41 g/mol. Its IUPAC name is N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(4-isocyanothiophen-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(4-isocyanothiophen-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 140822146
• Molecular Formula: C18H14F3N5OS
• Molecular Weight: 405.41 g/mol
• Exact Mass: 405.09
• IUPAC Name: N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(4-isocyanothiophen-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: [C-]#[N+]c1cscc1-c1cc(C)n2ncc(C(=O)NC(C3CC3)C(F)(F)F)c2n1
• InChI: InChI=1S/C18H14F3N5OS/c1-9-5-13(12-7-28-8-14(12)22-2)24-16-11(6-23-26(9)16)17(27)25-15(10-3-4-10)18(19,20)21/h5-8,10,15H,3-4H2,1H3,(H,25,27)
• InChIKey: HBMWPTASEITJLF-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 63.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.41
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(4-isocyanothiophen-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(4-isocyanothiophen-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140822146) is N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(4-isocyanothiophen-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(4-isocyanothiophen-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(4-isocyanothiophen-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is [C-]#[N+]c1cscc1-c1cc(C)n2ncc(C(=O)NC(C3CC3)C(F)(F)F)c2n1.

What is the InChIKey of N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(4-isocyanothiophen-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is HBMWPTASEITJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5OS/c1-9-5-13(12-7-28-8-14(12)22-2)24-16-11(6-23-26(9)16)17(27)25-15(10-3-4-10)18(19,20)21/h5-8,10,15H,3-4H2,1H3,(H,25,27).

What are the key properties of N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(4-isocyanothiophen-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(4-isocyanothiophen-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(4-isocyanothiophen-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140822146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).