4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole

C23H30N2O4S — CID 22771600

IUPAC4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCOc1ccc(OC)c(S(=O)(=O)n2nc(C)c(C34CC5CC(CC(C5)C3)C4)c2C)c1
InChIInChI=1S/C23H30N2O4S/c1-14-22(23-11-16-7-17(12-23)9-18(8-16)13-23)15(2)25(24-14)30(26,27)21-10-19(28-3)5-6-20(21)29-4/h5-6,10,16-18H,7-9,11-13H2,1-4H3
InChIKeyWJPFJMUUGLNOGA-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.22
Rot. Bonds5

About 4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole

4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole (PubChem CID 22771600) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole
PubChem CID22771600
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCOc1ccc(OC)c(S(=O)(=O)n2nc(C)c(C34CC5CC(CC(C5)C3)C4)c2C)c1
InChIInChI=1S/C23H30N2O4S/c1-14-22(23-11-16-7-17(12-23)9-18(8-16)13-23)15(2)25(24-14)30(26,27)21-10-19(28-3)5-6-20(21)29-4/h5-6,10,16-18H,7-9,11-13H2,1-4H3
InChIKeyWJPFJMUUGLNOGA-UHFFFAOYSA-N
XLogP4.22
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 3239959
1-(2,5-dimethoxyphenyl)sulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 19684874
N-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide
CID 22205356
(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410107
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
(1-aminocyclopropyl)-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 119692262
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazine
CID 90507124
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 19684880
1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871378
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3,4-oxadiazole
CID 110419116
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2,6-dimethoxypyrimidine
CID 42154829
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721462

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole?
The IUPAC name of 4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole (CID 22771600) is 4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole?
The canonical SMILES for 4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole is COc1ccc(OC)c(S(=O)(=O)n2nc(C)c(C34CC5CC(CC(C5)C3)C4)c2C)c1.
What is the InChIKey of 4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole?
The InChIKey is WJPFJMUUGLNOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-14-22(23-11-16-7-17(12-23)9-18(8-16)13-23)15(2)25(24-14)30(26,27)21-10-19(28-3)5-6-20(21)29-4/h5-6,10,16-18H,7-9,11-13H2,1-4H3.
What are the key properties of 4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole?
4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole has a molecular weight of 430.57 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole is sourced from PubChem (CID 22771600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).