N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide

C27H35Cl2N3O — CID 163820829

IUPACN-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1C(C)C
InChIInChI=1S/C27H35Cl2N3O/c1-15(2)26-16(3)25(31-32(26)24-7-6-21(28)14-23(24)29)27(33)30-8-4-5-22-19-10-17-9-18(12-19)13-20(22)11-17/h6-7,14-15,17-20,22H,4-5,8-13H2,1-3H3,(H,30,33)
InChIKeyNVGGYERSGSOCBM-UHFFFAOYSA-N
MW488.50 g/mol
LogP7.19
Rot. Bonds7

About N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide

N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 163820829) has the molecular formula C27H35Cl2N3O and a molecular weight of 488.50 g/mol. Its IUPAC name is N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID163820829
Molecular FormulaC27H35Cl2N3O
Molecular Weight488.50 g/mol
Exact Mass487.22
IUPAC NameN-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1C(C)C
InChIInChI=1S/C27H35Cl2N3O/c1-15(2)26-16(3)25(31-32(26)24-7-6-21(28)14-23(24)29)27(33)30-8-4-5-22-19-10-17-9-18(12-19)13-20(22)11-17/h6-7,14-15,17-20,22H,4-5,8-13H2,1-3H3,(H,30,33)
InChIKeyNVGGYERSGSOCBM-UHFFFAOYSA-N
XLogP7.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 57.19
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-(2,4-dimethylphenyl)-4-methylpyrazole-3-carboxamide
CID 163482234
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 163924024
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxamide
CID 163685336
N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699751
N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699766
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-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 163852334
N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide
CID 162699783
N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699793
3-(2-adamantyl)-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]propan-1-amine
CID 163624803
methyl 4-chloro-1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylate
CID 63460052
N-[3-(2-adamantyl)propyl]-1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-methylpyrrole-3-carboxamide
CID 163534916

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide (CID 163820829) is N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide is Cc1c(C(=O)NCCCC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1C(C)C.
What is the InChIKey of N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is NVGGYERSGSOCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N3O/c1-15(2)26-16(3)25(31-32(26)24-7-6-21(28)14-23(24)29)27(33)30-8-4-5-22-19-10-17-9-18(12-19)13-20(22)11-17/h6-7,14-15,17-20,22H,4-5,8-13H2,1-3H3,(H,30,33).
What are the key properties of N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide?
N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 488.50 g/mol, XLogP of 7.19, 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]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 163820829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).