3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride

C17H22Cl3F2N5O2 — CID 69278555

About 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride (PubChem CID 69278555) has the molecular formula C17H22Cl3F2N5O2 and a molecular weight of 472.75 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride
• PubChem CID: 69278555
• Molecular Formula: C17H22Cl3F2N5O2
• Molecular Weight: 472.75 g/mol
• Exact Mass: 471.08
• IUPAC Name: 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride
• SMILES: CCN(CCN(C)C)C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.Cl.Cl
• InChI: InChI=1S/C17H20ClF2N5O2.2ClH/c1-4-25(6-5-24(2)3)17(27)14-9-15(23-22-14)21-16(26)10-7-12(19)13(20)8-11(10)18;;/h7-9H,4-6H2,1-3H3,(H2,21,22,23,26);2*1H
• InChIKey: SDPZBVZXIUWQSJ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.75
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride?

The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride (CID 69278555) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride.

What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride?

The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride is CCN(CCN(C)C)C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.Cl.Cl.

What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride?

The InChIKey is SDPZBVZXIUWQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N5O2.2ClH/c1-4-25(6-5-24(2)3)17(27)14-9-15(23-22-14)21-16(26)10-7-12(19)13(20)8-11(10)18;;/h7-9H,4-6H2,1-3H3,(H2,21,22,23,26);2*1H.

What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride?

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride has a molecular weight of 472.75 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 69278555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).