2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one

C18H24N2O5S — CID 66883648

IUPAC2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1OCCC(C)C
InChIInChI=1S/C18H24N2O5S/c1-11(2)8-9-25-17-12(3)13(6-7-15(17)26(5,23)24)16(21)14-10-19-20(4)18(14)22/h6-7,10-11,19H,8-9H2,1-5H3
InChIKeyPGILZWXBUPQPAI-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.08
Rot. Bonds7

About 2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one

2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (PubChem CID 66883648) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
PubChem CID66883648
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1OCCC(C)C
InChIInChI=1S/C18H24N2O5S/c1-11(2)8-9-25-17-12(3)13(6-7-15(17)26(5,23)24)16(21)14-10-19-20(4)18(14)22/h6-7,10-11,19H,8-9H2,1-5H3
InChIKeyPGILZWXBUPQPAI-UHFFFAOYSA-N
XLogP2.08
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (CID 66883648) is 2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1OCCC(C)C.
What is the InChIKey of 2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The InChIKey is PGILZWXBUPQPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-11(2)8-9-25-17-12(3)13(6-7-15(17)26(5,23)24)16(21)14-10-19-20(4)18(14)22/h6-7,10-11,19H,8-9H2,1-5H3.
What are the key properties of 2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one has a molecular weight of 380.47 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-methyl-3-(3-methylbutoxy)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 66883648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).