(1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone

C22H30N2O4S — CID 54266123

IUPAC(1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
SMILESCCCOc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c(C)nn1C
InChIInChI=1S/C22H30N2O4S/c1-9-12-28-22-20(16(6)23-24(22)7)21(25)17-10-11-18(29(8,26)27)19(15(17)5)14(4)13(2)3/h10-11H,9,12H2,1-8H3
InChIKeyRGWXQJKMUWYAQA-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.27
Rot. Bonds7

About (1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone

(1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone (PubChem CID 54266123) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is (1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name(1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
PubChem CID54266123
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name(1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
SMILESCCCOc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c(C)nn1C
InChIInChI=1S/C22H30N2O4S/c1-9-12-28-22-20(16(6)23-24(22)7)21(25)17-10-11-18(29(8,26)27)19(15(17)5)14(4)13(2)3/h10-11H,9,12H2,1-8H3
InChIKeyRGWXQJKMUWYAQA-UHFFFAOYSA-N
XLogP4.27
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
The IUPAC name of (1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone (CID 54266123) is (1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone.
What is the SMILES notation for (1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
The canonical SMILES for (1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone is CCCOc1c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c(C)nn1C.
What is the InChIKey of (1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
The InChIKey is RGWXQJKMUWYAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-9-12-28-22-20(16(6)23-24(22)7)21(25)17-10-11-18(29(8,26)27)19(15(17)5)14(4)13(2)3/h10-11H,9,12H2,1-8H3.
What are the key properties of (1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone?
(1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone has a molecular weight of 418.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone is sourced from PubChem (CID 54266123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).