4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one

C31H33Cl3N2O2 — CID 163728726

IUPAC4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one
SMILESCc1c(C(=O)CCCOCC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C31H33Cl3N2O2/c1-18-30(29(37)3-2-10-38-17-26-22-12-19-11-20(14-22)15-23(26)13-19)35-36(28-9-8-25(33)16-27(28)34)31(18)21-4-6-24(32)7-5-21/h4-9,16,19-20,22-23,26H,2-3,10-15,17H2,1H3
InChIKeyKXUGSTMZQVARAK-UHFFFAOYSA-N
MW571.98 g/mol
LogP8.86
Rot. Bonds9

About 4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one

4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one (PubChem CID 163728726) has the molecular formula C31H33Cl3N2O2 and a molecular weight of 571.98 g/mol. Its IUPAC name is 4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one
PubChem CID163728726
Molecular FormulaC31H33Cl3N2O2
Molecular Weight571.98 g/mol
Exact Mass570.16
IUPAC Name4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one
SMILESCc1c(C(=O)CCCOCC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C31H33Cl3N2O2/c1-18-30(29(37)3-2-10-38-17-26-22-12-19-11-20(14-22)15-23(26)13-19)35-36(28-9-8-25(33)16-27(28)34)31(18)21-4-6-24(32)7-5-21/h4-9,16,19-20,22-23,26H,2-3,10-15,17H2,1H3
InChIKeyKXUGSTMZQVARAK-UHFFFAOYSA-N
XLogP8.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.98
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one
CID 163554741
N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699766
1-(2-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one
CID 163689350
N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699793
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone
CID 71654208
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide
CID 166948752
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
3-(2-adamantyl)-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]propan-1-amine
CID 163624803
N-[[4-(aminomethyl)cyclohexyl]methyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 56665226
5-(4-chlorophenyl)-N-cyclopentyl-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 23652123
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-methylpyrazole-3-carboxamide
CID 163482234

Frequently Asked Questions

What is the IUPAC name of 4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one?
The IUPAC name of 4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one (CID 163728726) is 4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one.
What is the SMILES notation for 4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one?
The canonical SMILES for 4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one is Cc1c(C(=O)CCCOCC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one?
The InChIKey is KXUGSTMZQVARAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl3N2O2/c1-18-30(29(37)3-2-10-38-17-26-22-12-19-11-20(14-22)15-23(26)13-19)35-36(28-9-8-25(33)16-27(28)34)31(18)21-4-6-24(32)7-5-21/h4-9,16,19-20,22-23,26H,2-3,10-15,17H2,1H3.
What are the key properties of 4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one?
4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one has a molecular weight of 571.98 g/mol, XLogP of 8.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one is sourced from PubChem (CID 163728726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).