propan-2-yl 5-(2-aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

C20H21F2N5O3 — CID 135745162

About propan-2-yl 5-(2-aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 5-(2-aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135745162) has the molecular formula C20H21F2N5O3 and a molecular weight of 417.42 g/mol. Its IUPAC name is propan-2-yl 5-(2-aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(2-aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135745162
• Molecular Formula: C20H21F2N5O3
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.16
• IUPAC Name: propan-2-yl 5-(2-aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC(C)OC(=O)C1=C(COCCN)Nc2c(C#N)cnn2C1c1cccc(F)c1F
• InChI: InChI=1S/C20H21F2N5O3/c1-11(2)30-20(28)16-15(10-29-7-6-23)26-19-12(8-24)9-25-27(19)18(16)13-4-3-5-14(21)17(13)22/h3-5,9,11,18,26H,6-7,10,23H2,1-2H3
• InChIKey: QATQAPNVJIHLJT-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 115.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(2-aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 5-(2-aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135745162) is propan-2-yl 5-(2-aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 5-(2-aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 5-(2-aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CC(C)OC(=O)C1=C(COCCN)Nc2c(C#N)cnn2C1c1cccc(F)c1F.

What is the InChIKey of propan-2-yl 5-(2-aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is QATQAPNVJIHLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O3/c1-11(2)30-20(28)16-15(10-29-7-6-23)26-19-12(8-24)9-25-27(19)18(16)13-4-3-5-14(21)17(13)22/h3-5,9,11,18,26H,6-7,10,23H2,1-2H3.

What are the key properties of propan-2-yl 5-(2-aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?

propan-2-yl 5-(2-aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 417.42 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(2-aminoethoxymethyl)-3-cyano-7-(2,3-difluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135745162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).