3-(1-adamantyl)-1-[7-chloro-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[2,1-d]pyrazol-3-yl]propan-1-one

C30H29Cl3N2O — CID 160834964

IUPAC3-(1-adamantyl)-1-[7-chloro-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[2,1-d]pyrazol-3-yl]propan-1-one
SMILESCc1cc2c(cc1Cl)-c1c(c(C(=O)CCC34CC5CC(CC(C5)C3)C4)nn1-c1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C30H29Cl3N2O/c1-16-6-20-10-23-28(27(36)4-5-30-13-17-7-18(14-30)9-19(8-17)15-30)34-35(29(23)22(20)12-24(16)32)26-3-2-21(31)11-25(26)33/h2-3,6,11-12,17-19H,4-5,7-10,13-15H2,1H3
InChIKeySHHGWMRMYFMLIV-UHFFFAOYSA-N
MW539.93 g/mol
LogP8.89
Rot. Bonds5

About 3-(1-adamantyl)-1-[7-chloro-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[2,1-d]pyrazol-3-yl]propan-1-one

3-(1-adamantyl)-1-[7-chloro-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[2,1-d]pyrazol-3-yl]propan-1-one (PubChem CID 160834964) has the molecular formula C30H29Cl3N2O and a molecular weight of 539.93 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-[7-chloro-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[2,1-d]pyrazol-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-adamantyl)-1-[7-chloro-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[2,1-d]pyrazol-3-yl]propan-1-one
PubChem CID160834964
Molecular FormulaC30H29Cl3N2O
Molecular Weight539.93 g/mol
Exact Mass538.13
IUPAC Name3-(1-adamantyl)-1-[7-chloro-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[2,1-d]pyrazol-3-yl]propan-1-one
SMILESCc1cc2c(cc1Cl)-c1c(c(C(=O)CCC34CC5CC(CC(C5)C3)C4)nn1-c1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C30H29Cl3N2O/c1-16-6-20-10-23-28(27(36)4-5-30-13-17-7-18(14-30)9-19(8-17)15-30)34-35(29(23)22(20)12-24(16)32)26-3-2-21(31)11-25(26)33/h2-3,6,11-12,17-19H,4-5,7-10,13-15H2,1H3
InChIKeySHHGWMRMYFMLIV-UHFFFAOYSA-N
XLogP8.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.93
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 127030117
1-(1-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one
CID 163711398
1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea
CID 155924256
3-(2,4-dichlorophenyl)-12-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylic acid
CID 11567228
3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide
CID 46893966
4-(2-adamantylmethoxy)-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one
CID 163728726
12-chloro-3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
CID 46896277
N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699751
ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate
CID 134840662
1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide
CID 118710164
1-(2,5-dichlorophenyl)-N-(3-hydroxypropyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 39335122

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-[7-chloro-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[2,1-d]pyrazol-3-yl]propan-1-one?
The IUPAC name of 3-(1-adamantyl)-1-[7-chloro-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[2,1-d]pyrazol-3-yl]propan-1-one (CID 160834964) is 3-(1-adamantyl)-1-[7-chloro-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[2,1-d]pyrazol-3-yl]propan-1-one.
What is the SMILES notation for 3-(1-adamantyl)-1-[7-chloro-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[2,1-d]pyrazol-3-yl]propan-1-one?
The canonical SMILES for 3-(1-adamantyl)-1-[7-chloro-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[2,1-d]pyrazol-3-yl]propan-1-one is Cc1cc2c(cc1Cl)-c1c(c(C(=O)CCC34CC5CC(CC(C5)C3)C4)nn1-c1ccc(Cl)cc1Cl)C2.
What is the InChIKey of 3-(1-adamantyl)-1-[7-chloro-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[2,1-d]pyrazol-3-yl]propan-1-one?
The InChIKey is SHHGWMRMYFMLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl3N2O/c1-16-6-20-10-23-28(27(36)4-5-30-13-17-7-18(14-30)9-19(8-17)15-30)34-35(29(23)22(20)12-24(16)32)26-3-2-21(31)11-25(26)33/h2-3,6,11-12,17-19H,4-5,7-10,13-15H2,1H3.
What are the key properties of 3-(1-adamantyl)-1-[7-chloro-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[2,1-d]pyrazol-3-yl]propan-1-one?
3-(1-adamantyl)-1-[7-chloro-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[2,1-d]pyrazol-3-yl]propan-1-one has a molecular weight of 539.93 g/mol, XLogP of 8.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-[7-chloro-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[2,1-d]pyrazol-3-yl]propan-1-one is sourced from PubChem (CID 160834964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).