2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H27N5O4 — CID 136970125

About 2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136970125) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 136970125
• Molecular Formula: C26H27N5O4
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.21
• IUPAC Name: 2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)N1CC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)c(OC)c4)nn32)C1
• InChI: InChI=1S/C26H27N5O4/c1-3-22(32)30-14-17(15-30)19-11-12-28-26-23(25(27)33)24(29-31(19)26)16-9-10-20(21(13-16)34-2)35-18-7-5-4-6-8-18/h3-10,13,17,19,28H,1,11-12,14-15H2,2H3,(H2,27,33)
• InChIKey: STQFJQILXSIQAU-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136970125) is 2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)N1CC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)c(OC)c4)nn32)C1.

What is the InChIKey of 2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is STQFJQILXSIQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-3-22(32)30-14-17(15-30)19-11-12-28-26-23(25(27)33)24(29-31(19)26)16-9-10-20(21(13-16)34-2)35-18-7-5-4-6-8-18/h3-10,13,17,19,28H,1,11-12,14-15H2,2H3,(H2,27,33).

What are the key properties of 2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136970125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).