[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate

C28H30N2O4S — CID 5223275

IUPAC[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H30N2O4S/c1-18-8-10-24(11-9-18)35(32,33)25-19(2)29-30(23-6-4-3-5-7-23)26(25)34-27(31)28-15-20-12-21(16-28)14-22(13-20)17-28/h3-11,20-22H,12-17H2,1-2H3
InChIKeyHFEMDUWAWGSKNM-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.44
Rot. Bonds5

About [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate

[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate (PubChem CID 5223275) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate
PubChem CID5223275
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H30N2O4S/c1-18-8-10-24(11-9-18)35(32,33)25-19(2)29-30(23-6-4-3-5-7-23)26(25)34-27(31)28-15-20-12-21(16-28)14-22(13-20)17-28/h3-11,20-22H,12-17H2,1-2H3
InChIKeyHFEMDUWAWGSKNM-UHFFFAOYSA-N
XLogP5.44
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
CID 4181816
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 3241018
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate
CID 5098861
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 3,5-dimethylbenzoate
CID 5216659
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
CID 3243013
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate
CID 3388814
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
CID 4578207
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
CID 5098717
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate
CID 7867109
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-(3-methylphenyl)acetate
CID 27537498
[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate
CID 4148572
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate
CID 27620654

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate (CID 5223275) is [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate is Cc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate?
The InChIKey is HFEMDUWAWGSKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-18-8-10-24(11-9-18)35(32,33)25-19(2)29-30(23-6-4-3-5-7-23)26(25)34-27(31)28-15-20-12-21(16-28)14-22(13-20)17-28/h3-11,20-22H,12-17H2,1-2H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate?
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate is sourced from PubChem (CID 5223275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).