4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

C24H22Cl2N6O3 — CID 147771248

About 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 147771248) has the molecular formula C24H22Cl2N6O3 and a molecular weight of 513.39 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
• PubChem CID: 147771248
• Molecular Formula: C24H22Cl2N6O3
• Molecular Weight: 513.39 g/mol
• Exact Mass: 512.11
• IUPAC Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
• SMILES: C=CC(=O)Nc1cccc(N2CC[C@@H](NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1
• InChI: InChI=1S/C24H22Cl2N6O3/c1-2-20(33)28-14-5-3-6-16(11-14)32-10-9-15(13-32)29-24(35)22-19(12-27-31-22)30-23(34)21-17(25)7-4-8-18(21)26/h2-8,11-12,15H,1,9-10,13H2,(H,27,31)(H,28,33)(H,29,35)(H,30,34)/t15-/m1/s1
• InChIKey: HFYWDOVDDXDXDP-OAHLLOKOSA-N
• XLogP: 4.10
• TPSA: 119.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.39
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide (CID 147771248) is 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide is C=CC(=O)Nc1cccc(N2CC[C@@H](NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.

What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?

The InChIKey is HFYWDOVDDXDXDP-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22Cl2N6O3/c1-2-20(33)28-14-5-3-6-16(11-14)32-10-9-15(13-32)29-24(35)22-19(12-27-31-22)30-23(34)21-17(25)7-4-8-18(21)26/h2-8,11-12,15H,1,9-10,13H2,(H,27,31)(H,28,33)(H,29,35)(H,30,34)/t15-/m1/s1.

What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?

4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 513.39 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 147771248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).