(7S)-7-[1-(4-methoxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H31N5O4 — CID 136983775

About (7S)-7-[1-(4-methoxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(7S)-7-[1-(4-methoxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983775) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is (7S)-7-[1-(4-methoxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-[1-(4-methoxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 136983775
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: (7S)-7-[1-(4-methoxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COCC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
• InChI: InChI=1S/C29H31N5O4/c1-37-19-5-8-25(35)33-17-14-20(15-18-33)24-13-16-31-29-26(28(30)36)27(32-34(24)29)21-9-11-23(12-10-21)38-22-6-3-2-4-7-22/h2-4,6-7,9-12,20,24,31H,13-19H2,1H3,(H2,30,36)/t24-/m0/s1
• InChIKey: UQDDTCKMAICXQJ-DEOSSOPVSA-N
• XLogP: 3.69
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[1-(4-methoxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of (7S)-7-[1-(4-methoxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983775) is (7S)-7-[1-(4-methoxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for (7S)-7-[1-(4-methoxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for (7S)-7-[1-(4-methoxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COCC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1.

What is the InChIKey of (7S)-7-[1-(4-methoxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is UQDDTCKMAICXQJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-37-19-5-8-25(35)33-17-14-20(15-18-33)24-13-16-31-29-26(28(30)36)27(32-34(24)29)21-9-11-23(12-10-21)38-22-6-3-2-4-7-22/h2-4,6-7,9-12,20,24,31H,13-19H2,1H3,(H2,30,36)/t24-/m0/s1.

What are the key properties of (7S)-7-[1-(4-methoxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

(7S)-7-[1-(4-methoxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[1-(4-methoxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).