methyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate

C26H33N3O5S2 — CID 90844705

IUPACmethyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate
SMILESCCCSc1c(C(=O)N(C2C3CC4CC(C3)CC2C4)S(C)(=O)=O)cnn1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H33N3O5S2/c1-4-9-35-25-22(15-27-28(25)21-7-5-18(6-8-21)26(31)34-2)24(30)29(36(3,32)33)23-19-11-16-10-17(13-19)14-20(23)12-16/h5-8,15-17,19-20,23H,4,9-14H2,1-3H3
InChIKeyUDQCPYWWAXHKAI-UHFFFAOYSA-N
MW531.70 g/mol
LogP4.39
Rot. Bonds8

About methyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate

methyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate (PubChem CID 90844705) has the molecular formula C26H33N3O5S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is methyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate
PubChem CID90844705
Molecular FormulaC26H33N3O5S2
Molecular Weight531.70 g/mol
Exact Mass531.19
IUPAC Namemethyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate
SMILESCCCSc1c(C(=O)N(C2C3CC4CC(C3)CC2C4)S(C)(=O)=O)cnn1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H33N3O5S2/c1-4-9-35-25-22(15-27-28(25)21-7-5-18(6-8-21)26(31)34-2)24(30)29(36(3,32)33)23-19-11-16-10-17(13-19)14-20(23)12-16/h5-8,15-17,19-20,23H,4,9-14H2,1-3H3
InChIKeyUDQCPYWWAXHKAI-UHFFFAOYSA-N
XLogP4.39
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[4-(oxan-4-ylcarbamoyl)-5-propylsulfanylpyrazol-1-yl]benzoate
CID 59516099
tert-butyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-propylsulfanylpyrazole-4-carboxylate
CID 59516103
4-[4-(2-adamantylcarbamoyl)-5-cyclobutylpyrazol-1-yl]benzoic acid
CID 25007063
ethyl 5-[bis(methylsulfonyl)amino]-1-(4-methoxyphenyl)pyrazole-4-carboxylate
CID 10526009
methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363473
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid
CID 25006688
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
methyl 4-[[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]benzoate
CID 46559311
ethyl 5-amino-1-[4-(propylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363367
methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078599

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate (CID 90844705) is methyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate is CCCSc1c(C(=O)N(C2C3CC4CC(C3)CC2C4)S(C)(=O)=O)cnn1-c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate?
The InChIKey is UDQCPYWWAXHKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S2/c1-4-9-35-25-22(15-27-28(25)21-7-5-18(6-8-21)26(31)34-2)24(30)29(36(3,32)33)23-19-11-16-10-17(13-19)14-20(23)12-16/h5-8,15-17,19-20,23H,4,9-14H2,1-3H3.
What are the key properties of methyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate?
methyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate has a molecular weight of 531.70 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-adamantyl(methylsulfonyl)carbamoyl]-5-propylsulfanylpyrazol-1-yl]benzoate is sourced from PubChem (CID 90844705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).