4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one

C19H25N3O5S — CID 11373159

IUPAC4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C(C)C)c2=O)ccc(S(C)(=O)=O)c1N1CCOCC1
InChIInChI=1S/C19H25N3O5S/c1-12(2)22-19(24)15(11-20-22)18(23)14-5-6-16(28(4,25)26)17(13(14)3)21-7-9-27-10-8-21/h5-6,11-12,20H,7-10H2,1-4H3
InChIKeyFPXMWDPOQLUPQM-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.54
Rot. Bonds5

About 4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one

4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one (PubChem CID 11373159) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
PubChem CID11373159
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C(C)C)c2=O)ccc(S(C)(=O)=O)c1N1CCOCC1
InChIInChI=1S/C19H25N3O5S/c1-12(2)22-19(24)15(11-20-22)18(23)14-5-6-16(28(4,25)26)17(13(14)3)21-7-9-27-10-8-21/h5-6,11-12,20H,7-10H2,1-4H3
InChIKeyFPXMWDPOQLUPQM-UHFFFAOYSA-N
XLogP1.54
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one (CID 11373159) is 4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one is Cc1c(C(=O)c2c[nH]n(C(C)C)c2=O)ccc(S(C)(=O)=O)c1N1CCOCC1.
What is the InChIKey of 4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is FPXMWDPOQLUPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-12(2)22-19(24)15(11-20-22)18(23)14-5-6-16(28(4,25)26)17(13(14)3)21-7-9-27-10-8-21/h5-6,11-12,20H,7-10H2,1-4H3.
What are the key properties of 4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one?
4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 407.49 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 11373159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).