[[3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-dipropylazanium

C22H28BrCl2N4OS+ — CID 143395073

About [[3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-dipropylazanium

[[3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-dipropylazanium (PubChem CID 143395073) has the molecular formula C22H28BrCl2N4OS+ and a molecular weight of 547.37 g/mol. Its IUPAC name is [[3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-dipropylazanium.

Molecular Properties

• Compound Name: [[3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-dipropylazanium
• PubChem CID: 143395073
• Molecular Formula: C22H28BrCl2N4OS+
• Molecular Weight: 547.37 g/mol
• Exact Mass: 545.05
• IUPAC Name: [[3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-dipropylazanium
• SMILES: CCC[N+](C)(CCC)NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)s2)C1C
• InChI: InChI=1S/C22H27BrCl2N4OS/c1-5-11-29(4,12-6-2)27-22(30)20-14(3)21(18-9-10-19(23)31-18)28(26-20)17-8-7-15(24)13-16(17)25/h7-10,13-14,21H,5-6,11-12H2,1-4H3/p+1
• InChIKey: IWOWICIGRVVABX-UHFFFAOYSA-O
• XLogP: 6.67
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.37
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-dipropylazanium?

The IUPAC name of [[3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-dipropylazanium (CID 143395073) is [[3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-dipropylazanium.

What is the SMILES notation for [[3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-dipropylazanium?

The canonical SMILES for [[3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-dipropylazanium is CCC[N+](C)(CCC)NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)s2)C1C.

What is the InChIKey of [[3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-dipropylazanium?

The InChIKey is IWOWICIGRVVABX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27BrCl2N4OS/c1-5-11-29(4,12-6-2)27-22(30)20-14(3)21(18-9-10-19(23)31-18)28(26-20)17-8-7-15(24)13-16(17)25/h7-10,13-14,21H,5-6,11-12H2,1-4H3/p+1.

What are the key properties of [[3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-dipropylazanium?

[[3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-dipropylazanium has a molecular weight of 547.37 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-dipropylazanium is sourced from PubChem (CID 143395073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).