N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide

C30H32Cl3N3O — CID 163924024

IUPACN-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCC2C3CC4CC(C3)CC2C4)nn(-c2cc(Cl)cc(Cl)c2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H32Cl3N3O/c1-17-28(30(37)34-8-2-3-27-21-10-18-9-19(12-21)13-22(27)11-18)35-36(26-15-24(32)14-25(33)16-26)29(17)20-4-6-23(31)7-5-20/h4-7,14-16,18-19,21-22,27H,2-3,8-13H2,1H3,(H,34,37)
InChIKeyRCWVOKMKGYDDNE-UHFFFAOYSA-N
MW556.97 g/mol
LogP8.39
Rot. Bonds7

About N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide

N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 163924024) has the molecular formula C30H32Cl3N3O and a molecular weight of 556.97 g/mol. Its IUPAC name is N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide
PubChem CID163924024
Molecular FormulaC30H32Cl3N3O
Molecular Weight556.97 g/mol
Exact Mass555.16
IUPAC NameN-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCC2C3CC4CC(C3)CC2C4)nn(-c2cc(Cl)cc(Cl)c2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H32Cl3N3O/c1-17-28(30(37)34-8-2-3-27-21-10-18-9-19(12-21)13-22(27)11-18)35-36(26-15-24(32)14-25(33)16-26)29(17)20-4-6-23(31)7-5-20/h4-7,14-16,18-19,21-22,27H,2-3,8-13H2,1H3,(H,34,37)
InChIKeyRCWVOKMKGYDDNE-UHFFFAOYSA-N
XLogP8.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.97
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide
CID 163427608
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-methylpyrazole-3-carboxamide
CID 163482234
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxamide
CID 163685336
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 163852334
N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide
CID 166948771
N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699766
N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 163820829
N-[2-(2-adamantylamino)ethyl]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide
CID 166948854
N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699793
N-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide
CID 163534916
1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide
CID 118710164
3-(2-adamantyl)-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]propan-1-amine
CID 163624803

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide (CID 163924024) is N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NCCCC2C3CC4CC(C3)CC2C4)nn(-c2cc(Cl)cc(Cl)c2)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is RCWVOKMKGYDDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl3N3O/c1-17-28(30(37)34-8-2-3-27-21-10-18-9-19(12-21)13-22(27)11-18)35-36(26-15-24(32)14-25(33)16-26)29(17)20-4-6-23(31)7-5-20/h4-7,14-16,18-19,21-22,27H,2-3,8-13H2,1H3,(H,34,37).
What are the key properties of N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 556.97 g/mol, XLogP of 8.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 163924024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).