[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium

C23H28Cl3N4O+ — CID 143395109

IUPAC[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium
SMILESCCCCC[NH+](CC)NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H27Cl3N4O/c1-3-5-6-13-29(4-2)28-23(31)20-15-22(16-7-9-17(24)10-8-16)30(27-20)21-12-11-18(25)14-19(21)26/h7-12,14,22H,3-6,13,15H2,1-2H3,(H,28,31)/p+1
InChIKeyZMOPGCSRVNWDNS-UHFFFAOYSA-O
MW482.86 g/mol
LogP5.08
Rot. Bonds9

About [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium

[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium (PubChem CID 143395109) has the molecular formula C23H28Cl3N4O+ and a molecular weight of 482.86 g/mol. Its IUPAC name is [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium.

Molecular Properties

Compound Name[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium
PubChem CID143395109
Molecular FormulaC23H28Cl3N4O+
Molecular Weight482.86 g/mol
Exact Mass481.13
IUPAC Name[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium
SMILESCCCCC[NH+](CC)NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H27Cl3N4O/c1-3-5-6-13-29(4-2)28-23(31)20-15-22(16-7-9-17(24)10-8-16)30(27-20)21-12-11-18(25)14-19(21)26/h7-12,14,22H,3-6,13,15H2,1-2H3,(H,28,31)/p+1
InChIKeyZMOPGCSRVNWDNS-UHFFFAOYSA-O
XLogP5.08
TPSA49.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.86
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium?
The IUPAC name of [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium (CID 143395109) is [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium.
What is the SMILES notation for [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium?
The canonical SMILES for [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium is CCCCC[NH+](CC)NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium?
The InChIKey is ZMOPGCSRVNWDNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27Cl3N4O/c1-3-5-6-13-29(4-2)28-23(31)20-15-22(16-7-9-17(24)10-8-16)30(27-20)21-12-11-18(25)14-19(21)26/h7-12,14,22H,3-6,13,15H2,1-2H3,(H,28,31)/p+1.
What are the key properties of [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium?
[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium has a molecular weight of 482.86 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium is sourced from PubChem (CID 143395109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).