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

C28H33N5O3 — CID 137072734

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

2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137072734) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enylpiperidin-4-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-enylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 137072734
• Molecular Formula: C28H33N5O3
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.26
• IUPAC Name: 2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=CCN1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)c(OC)c4)nn32)CC1
• InChI: InChI=1S/C28H33N5O3/c1-3-15-32-16-12-19(13-17-32)22-11-14-30-28-25(27(29)34)26(31-33(22)28)20-9-10-23(24(18-20)35-2)36-21-7-5-4-6-8-21/h3-10,18-19,22,30H,1,11-17H2,2H3,(H2,29,34)
• InChIKey: RDHKMGSTMZCBQT-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enylpiperidin-4-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-enylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137072734) is 2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enylpiperidin-4-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-enylpiperidin-4-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-enylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CCN1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)c(OC)c4)nn32)CC1.

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

The InChIKey is RDHKMGSTMZCBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-3-15-32-16-12-19(13-17-32)22-11-14-30-28-25(27(29)34)26(31-33(22)28)20-9-10-23(24(18-20)35-2)36-21-7-5-4-6-8-21/h3-10,18-19,22,30H,1,11-17H2,2H3,(H2,29,34).

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

2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 4.70, 8 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-enylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137072734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).