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

C30H31Cl3N2O — CID 163689350

IUPAC1-(2-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one
SMILESCc1c(CCC(=O)CC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H31Cl3N2O/c1-17-28(8-7-25(36)16-26-21-11-18-10-19(13-21)14-22(26)12-18)34-35(29-9-6-24(32)15-27(29)33)30(17)20-2-4-23(31)5-3-20/h2-6,9,15,18-19,21-22,26H,7-8,10-14,16H2,1H3
InChIKeyJRPNNTNTXHTQDR-UHFFFAOYSA-N
MW541.95 g/mol
LogP8.77
Rot. Bonds7

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

1-(2-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one (PubChem CID 163689350) has the molecular formula C30H31Cl3N2O and a molecular weight of 541.95 g/mol. Its IUPAC name is 1-(2-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one.

Molecular Properties

Compound Name1-(2-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one
PubChem CID163689350
Molecular FormulaC30H31Cl3N2O
Molecular Weight541.95 g/mol
Exact Mass540.15
IUPAC Name1-(2-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one
SMILESCc1c(CCC(=O)CC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H31Cl3N2O/c1-17-28(8-7-25(36)16-26-21-11-18-10-19(13-21)14-22(26)12-18)34-35(29-9-6-24(32)15-27(29)33)30(17)20-2-4-23(31)5-3-20/h2-6,9,15,18-19,21-22,26H,7-8,10-14,16H2,1H3
InChIKeyJRPNNTNTXHTQDR-UHFFFAOYSA-N
XLogP8.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.95
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one
CID 163711398
3-(2-adamantyl)-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]propan-1-amine
CID 163624803
N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699766
4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one
CID 163728726
N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699793
1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea
CID 155924256
[1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methylpyrazol-3-yl]methanol
CID 143943814
N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide
CID 162699825
5-(4-chlorophenyl)-3-(cyclopentyloxymethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
CID 141379304
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone
CID 71654208
5-(4-bromophenyl)-3-(2-cyclohexylethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
CID 59747719
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one?
The IUPAC name of 1-(2-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one (CID 163689350) is 1-(2-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one.
What is the SMILES notation for 1-(2-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one?
The canonical SMILES for 1-(2-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one is Cc1c(CCC(=O)CC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one?
The InChIKey is JRPNNTNTXHTQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl3N2O/c1-17-28(8-7-25(36)16-26-21-11-18-10-19(13-21)14-22(26)12-18)34-35(29-9-6-24(32)15-27(29)33)30(17)20-2-4-23(31)5-3-20/h2-6,9,15,18-19,21-22,26H,7-8,10-14,16H2,1H3.
What are the key properties of 1-(2-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one?
1-(2-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one has a molecular weight of 541.95 g/mol, XLogP of 8.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one is sourced from PubChem (CID 163689350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).