N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H15F3N6O — CID 140822128

About N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140822128) has the molecular formula C19H15F3N6O and a molecular weight of 400.36 g/mol. Its IUPAC name is N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 140822128
• Molecular Formula: C19H15F3N6O
• Molecular Weight: 400.36 g/mol
• Exact Mass: 400.13
• IUPAC Name: N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: [C-]#[N+]c1ccc(-c2cc(C)n3ncc(C(=O)N[C@H](C4CC4)C(F)(F)F)c3n2)cn1
• InChI: InChI=1S/C19H15F3N6O/c1-10-7-14(12-5-6-15(23-2)24-8-12)26-17-13(9-25-28(10)17)18(29)27-16(11-3-4-11)19(20,21)22/h5-9,11,16H,3-4H2,1H3,(H,27,29)/t16-/m1/s1
• InChIKey: ZVQGHMRZPNIRSH-MRXNPFEDSA-N
• XLogP: 3.72
• TPSA: 76.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.36
LogP ≤ 5	3.72
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-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140822128) is N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is [C-]#[N+]c1ccc(-c2cc(C)n3ncc(C(=O)N[C@H](C4CC4)C(F)(F)F)c3n2)cn1.

What is the InChIKey of N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ZVQGHMRZPNIRSH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15F3N6O/c1-10-7-14(12-5-6-15(23-2)24-8-12)26-17-13(9-25-28(10)17)18(29)27-16(11-3-4-11)19(20,21)22/h5-9,11,16H,3-4H2,1H3,(H,27,29)/t16-/m1/s1.

What are the key properties of N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 400.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(6-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140822128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).