2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide

C22H25Cl2N3O — CID 19398848

IUPAC2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C22H25Cl2N3O/c23-18-2-1-14(8-19(18)24)13-27-4-3-20(26-27)25-21(28)12-22-9-15-5-16(10-22)7-17(6-15)11-22/h1-4,8,15-17H,5-7,9-13H2,(H,25,26,28)
InChIKeyHXCOLWODTHPPFQ-UHFFFAOYSA-N
MW418.37 g/mol
LogP5.78
Rot. Bonds5

About 2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide

2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 19398848) has the molecular formula C22H25Cl2N3O and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide
PubChem CID19398848
Molecular FormulaC22H25Cl2N3O
Molecular Weight418.37 g/mol
Exact Mass417.14
IUPAC Name2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C22H25Cl2N3O/c23-18-2-1-14(8-19(18)24)13-27-4-3-20(26-27)25-21(28)12-22-9-15-5-16(10-22)7-17(6-15)11-22/h1-4,8,15-17H,5-7,9-13H2,(H,25,26,28)
InChIKeyHXCOLWODTHPPFQ-UHFFFAOYSA-N
XLogP5.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.37
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide 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

2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19407190
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399326
1-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470701
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19284601
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-ethylpyrazole-3-carboxamide
CID 19398838
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]urea
CID 19405812
2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 19394505
2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19347137
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 19398922
3,4-dichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 1224524
3-(4-chlorophenyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19399053
2-(1-adamantyl)-N-(3,5-dichlorophenyl)acetamide
CID 3436472

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide (CID 19398848) is 2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide?
The InChIKey is HXCOLWODTHPPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O/c23-18-2-1-14(8-19(18)24)13-27-4-3-20(26-27)25-21(28)12-22-9-15-5-16(10-22)7-17(6-15)11-22/h1-4,8,15-17H,5-7,9-13H2,(H,25,26,28).
What are the key properties of 2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide?
2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 418.37 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 19398848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).