[[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane

C27H39Cl2N4O+ — CID 143395085

IUPAC[[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane
SMILESCC.CCCCC[NH+](C)NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(C)cc2)C1(C)C
InChIInChI=1S/C25H32Cl2N4O.C2H6/c1-6-7-8-15-30(5)29-24(32)22-25(3,4)23(18-11-9-17(2)10-12-18)31(28-22)21-14-13-19(26)16-20(21)27;1-2/h9-14,16,23H,6-8,15H2,1-5H3,(H,29,32);1-2H3/p+1
InChIKeyCBEVPUASWOVFDU-UHFFFAOYSA-O
MW506.54 g/mol
LogP6.01
Rot. Bonds8

About [[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane

[[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane (PubChem CID 143395085) has the molecular formula C27H39Cl2N4O+ and a molecular weight of 506.54 g/mol. Its IUPAC name is [[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane.

Molecular Properties

Compound Name[[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane
PubChem CID143395085
Molecular FormulaC27H39Cl2N4O+
Molecular Weight506.54 g/mol
Exact Mass505.25
IUPAC Name[[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane
SMILESCC.CCCCC[NH+](C)NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(C)cc2)C1(C)C
InChIInChI=1S/C25H32Cl2N4O.C2H6/c1-6-7-8-15-30(5)29-24(32)22-25(3,4)23(18-11-9-17(2)10-12-18)31(28-22)21-14-13-19(26)16-20(21)27;1-2/h9-14,16,23H,6-8,15H2,1-5H3,(H,29,32);1-2H3/p+1
InChIKeyCBEVPUASWOVFDU-UHFFFAOYSA-O
XLogP6.01
TPSA49.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 56.01
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'}

Analyze [[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane
CID 143395117
[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium
CID 143395109
ethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate
CID 44545458
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide
CID 143395110
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]heptanamide
CID 25056051
ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 23731045
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-methyl-3,4-dihydropyrazole-5-carboxamide
CID 143394981
3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-hydroxy-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3H-pyrazole-5-carboxamide
CID 69335354
(3S,4S)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carbonyl chloride
CID 87118573
ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate
CID 44543834
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide
CID 11339280
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 57453008

Frequently Asked Questions

What is the IUPAC name of [[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane?
The IUPAC name of [[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane (CID 143395085) is [[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane.
What is the SMILES notation for [[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane?
The canonical SMILES for [[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane is CC.CCCCC[NH+](C)NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(C)cc2)C1(C)C.
What is the InChIKey of [[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane?
The InChIKey is CBEVPUASWOVFDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H32Cl2N4O.C2H6/c1-6-7-8-15-30(5)29-24(32)22-25(3,4)23(18-11-9-17(2)10-12-18)31(28-22)21-14-13-19(26)16-20(21)27;1-2/h9-14,16,23H,6-8,15H2,1-5H3,(H,29,32);1-2H3/p+1.
What are the key properties of [[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane?
[[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane has a molecular weight of 506.54 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2,4-dichlorophenyl)-4,4-dimethyl-3-(4-methylphenyl)-3H-pyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane is sourced from PubChem (CID 143395085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).