2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one

C22H30N2O4S — CID 54113577

IUPAC2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCCCn1[nH]c(C)c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1=O
InChIInChI=1S/C22H30N2O4S/c1-8-9-12-24-22(26)20(16(6)23-24)21(25)17-10-11-18(29(7,27)28)19(15(17)5)14(4)13(2)3/h10-11,23H,8-9,12H2,1-7H3
InChIKeyKVYVJWHPYIQNGN-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.04
Rot. Bonds7

About 2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one

2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (PubChem CID 54113577) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
PubChem CID54113577
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCCCn1[nH]c(C)c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1=O
InChIInChI=1S/C22H30N2O4S/c1-8-9-12-24-22(26)20(16(6)23-24)21(25)17-10-11-18(29(7,27)28)19(15(17)5)14(4)13(2)3/h10-11,23H,8-9,12H2,1-7H3
InChIKeyKVYVJWHPYIQNGN-UHFFFAOYSA-N
XLogP4.04
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (CID 54113577) is 2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is CCCCn1[nH]c(C)c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1=O.
What is the InChIKey of 2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The InChIKey is KVYVJWHPYIQNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-8-9-12-24-22(26)20(16(6)23-24)21(25)17-10-11-18(29(7,27)28)19(15(17)5)14(4)13(2)3/h10-11,23H,8-9,12H2,1-7H3.
What are the key properties of 2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one has a molecular weight of 418.56 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 54113577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).