2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide

C22H25Cl2N3O — CID 19407190

IUPAC2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1nn(Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C22H25Cl2N3O/c23-18-3-1-14(2-4-18)12-27-13-19(24)21(26-27)25-20(28)11-22-8-15-5-16(9-22)7-17(6-15)10-22/h1-4,13,15-17H,5-12H2,(H,25,26,28)
InChIKeyDYKQHVSCIPPEOM-UHFFFAOYSA-N
MW418.37 g/mol
LogP5.78
Rot. Bonds5

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

2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 19407190) has the molecular formula C22H25Cl2N3O and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
PubChem CID19407190
Molecular FormulaC22H25Cl2N3O
Molecular Weight418.37 g/mol
Exact Mass417.14
IUPAC Name2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1nn(Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C22H25Cl2N3O/c23-18-3-1-14(2-4-18)12-27-13-19(24)21(26-27)25-20(28)11-22-8-15-5-16(9-22)7-17(6-15)10-22/h1-4,13,15-17H,5-12H2,(H,25,26,28)
InChIKeyDYKQHVSCIPPEOM-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

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Related Compounds

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
2-(1-adamantyl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19398848
1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265990
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19284293
2-(4-bromopyrazol-1-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19524682
4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid
CID 39853514
2,4-dichloro-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19407398
2-(1-adamantyl)-N-[4-(4-chlorophenoxy)phenyl]acetamide
CID 3621040
3-(4-bromo-3-methylpyrazol-1-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19565700
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-chloro-5-methylpyrazol-1-yl)propanamide
CID 19553968
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19525593

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide (CID 19407190) is 2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1nn(Cc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide?
The InChIKey is DYKQHVSCIPPEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O/c23-18-3-1-14(2-4-18)12-27-13-19(24)21(26-27)25-20(28)11-22-8-15-5-16(9-22)7-17(6-15)10-22/h1-4,13,15-17H,5-12H2,(H,25,26,28).
What are the key properties of 2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide?
2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)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-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 19407190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).