7-[3-(3-chloropropanoylamino)cyclohexa-1,3-dien-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H28ClN5O3 — CID 137138564

About 7-[3-(3-chloropropanoylamino)cyclohexa-1,3-dien-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

7-[3-(3-chloropropanoylamino)cyclohexa-1,3-dien-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137138564) has the molecular formula C28H28ClN5O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 7-[3-(3-chloropropanoylamino)cyclohexa-1,3-dien-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[3-(3-chloropropanoylamino)cyclohexa-1,3-dien-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 137138564
• Molecular Formula: C28H28ClN5O3
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.19
• IUPAC Name: 7-[3-(3-chloropropanoylamino)cyclohexa-1,3-dien-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1=CC(NC(=O)CCCl)=CCC1
• InChI: InChI=1S/C28H28ClN5O3/c29-15-13-24(35)32-20-6-4-5-19(17-20)23-14-16-31-28-25(27(30)36)26(33-34(23)28)18-9-11-22(12-10-18)37-21-7-2-1-3-8-21/h1-3,6-12,17,23,31H,4-5,13-16H2,(H2,30,36)(H,32,35)
• InChIKey: LPXGDOAEEJHALN-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 111.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[3-(3-chloropropanoylamino)cyclohexa-1,3-dien-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137138564) is 7-[3-(3-chloropropanoylamino)cyclohexa-1,3-dien-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 7-[3-(3-chloropropanoylamino)cyclohexa-1,3-dien-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1=CC(NC(=O)CCCl)=CCC1.

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

The InChIKey is LPXGDOAEEJHALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3/c29-15-13-24(35)32-20-6-4-5-19(17-20)23-14-16-31-28-25(27(30)36)26(33-34(23)28)18-9-11-22(12-10-18)37-21-7-2-1-3-8-21/h1-3,6-12,17,23,31H,4-5,13-16H2,(H2,30,36)(H,32,35).

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

7-[3-(3-chloropropanoylamino)cyclohexa-1,3-dien-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 518.02 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(3-chloropropanoylamino)cyclohexa-1,3-dien-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137138564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).