2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide

C25H26Cl2N3OPSTl- — CID 155621835

IUPAC2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide
SMILESCc1c(C(=O)NC2CCCC(C#C[Tl])C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1.P.[SH-]
InChIInChI=1S/C25H22Cl2N3O.H3P.H2S.Tl/c1-3-17-8-7-11-20(14-17)28-25(31)23-16(2)24(18-9-5-4-6-10-18)30(29-23)22-13-12-19(26)15-21(22)27;;;/h4-6,9-10,12-13,15,17,20H,7-8,11,14H2,2H3,(H,28,31);1H3;1H2;/p-1
InChIKeyITGRPSCIZDKEAC-UHFFFAOYSA-M
MW722.83 g/mol
LogP5.36
Rot. Bonds4

About 2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide

2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide (PubChem CID 155621835) has the molecular formula C25H26Cl2N3OPSTl- and a molecular weight of 722.83 g/mol. Its IUPAC name is 2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide.

Molecular Properties

Compound Name2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide
PubChem CID155621835
Molecular FormulaC25H26Cl2N3OPSTl-
Molecular Weight722.83 g/mol
Exact Mass722.07
IUPAC Name2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide
SMILESCc1c(C(=O)NC2CCCC(C#C[Tl])C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1.P.[SH-]
InChIInChI=1S/C25H22Cl2N3O.H3P.H2S.Tl/c1-3-17-8-7-11-20(14-17)28-25(31)23-16(2)24(18-9-5-4-6-10-18)30(29-23)22-13-12-19(26)15-21(22)27;;;/h4-6,9-10,12-13,15,17,20H,7-8,11,14H2,2H3,(H,28,31);1H3;1H2;/p-1
InChIKeyITGRPSCIZDKEAC-UHFFFAOYSA-M
XLogP5.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.83
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide 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

N-(3-aminocyclohexyl)-1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carboxamide
CID 173139707
1-(2,4-dichlorophenyl)-N-[(1S,3R)-3-(dimethylamino)cyclohexyl]-4-methyl-5-phenylpyrazole-3-carboxamide
CID 173139708
5-(4-chlorophenyl)-N-cyclopentyl-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 23652123
N-[(3R)-1-acetylpiperidin-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 57341511
(3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide
CID 57341513
(3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide
CID 57341680
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide
CID 69231421
5-(4-cyclopropylphenyl)-1-(2,4-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methylpyrazole-3-carboxamide
CID 91303111
[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid
CID 71116095
1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]pyrrolidine-2-carboxylic acid
CID 24748315
N-[[4-(aminomethyl)cyclohexyl]methyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 56665226

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide?
The IUPAC name of 2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide (CID 155621835) is 2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide.
What is the SMILES notation for 2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide?
The canonical SMILES for 2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide is Cc1c(C(=O)NC2CCCC(C#C[Tl])C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1.P.[SH-].
What is the InChIKey of 2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide?
The InChIKey is ITGRPSCIZDKEAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22Cl2N3O.H3P.H2S.Tl/c1-3-17-8-7-11-20(14-17)28-25(31)23-16(2)24(18-9-5-4-6-10-18)30(29-23)22-13-12-19(26)15-21(22)27;;;/h4-6,9-10,12-13,15,17,20H,7-8,11,14H2,2H3,(H,28,31);1H3;1H2;/p-1.
What are the key properties of 2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide?
2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide has a molecular weight of 722.83 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazole-3-carbonyl]amino]cyclohexyl]ethynylthallium;phosphane;sulfanide is sourced from PubChem (CID 155621835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).