2-(3-chloro-5-ethoxy-4-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H27ClFN5O3 — CID 146654385

About 2-(3-chloro-5-ethoxy-4-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-(3-chloro-5-ethoxy-4-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146654385) has the molecular formula C23H27ClFN5O3 and a molecular weight of 475.95 g/mol. Its IUPAC name is 2-(3-chloro-5-ethoxy-4-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chloro-5-ethoxy-4-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 146654385
• Molecular Formula: C23H27ClFN5O3
• Molecular Weight: 475.95 g/mol
• Exact Mass: 475.18
• IUPAC Name: 2-(3-chloro-5-ethoxy-4-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(Cl)c(F)c(OCC)c4)nn32)CC1
• InChI: InChI=1S/C23H27ClFN5O3/c1-3-18(31)29-9-6-13(7-10-29)16-5-8-27-23-19(22(26)32)21(28-30(16)23)14-11-15(24)20(25)17(12-14)33-4-2/h3,11-13,16,27H,1,4-10H2,2H3,(H2,26,32)
• InChIKey: ZKMSXKOGISUKSW-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.95
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-ethoxy-4-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-(3-chloro-5-ethoxy-4-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146654385) is 2-(3-chloro-5-ethoxy-4-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-(3-chloro-5-ethoxy-4-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-(3-chloro-5-ethoxy-4-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(Cl)c(F)c(OCC)c4)nn32)CC1.

What is the InChIKey of 2-(3-chloro-5-ethoxy-4-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ZKMSXKOGISUKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O3/c1-3-18(31)29-9-6-13(7-10-29)16-5-8-27-23-19(22(26)32)21(28-30(16)23)14-11-15(24)20(25)17(12-14)33-4-2/h3,11-13,16,27H,1,4-10H2,2H3,(H2,26,32).

What are the key properties of 2-(3-chloro-5-ethoxy-4-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-(3-chloro-5-ethoxy-4-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 475.95 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-5-ethoxy-4-fluorophenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146654385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).