2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid

C15H19N3O5S — CID 23047092

IUPAC2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
SMILESCC(C)CNC(=O)c1cc(=O)n(Cc2ccccc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C15H19N3O5S/c1-10(2)8-16-15(20)12-7-14(19)18(17-12)9-11-5-3-4-6-13(11)24(21,22)23/h3-7,10,17H,8-9H2,1-2H3,(H,16,20)(H,21,22,23)
InChIKeyAXQWYLUDPRVDCF-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.86
Rot. Bonds6

About 2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid

2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid (PubChem CID 23047092) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
PubChem CID23047092
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
SMILESCC(C)CNC(=O)c1cc(=O)n(Cc2ccccc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C15H19N3O5S/c1-10(2)8-16-15(20)12-7-14(19)18(17-12)9-11-5-3-4-6-13(11)24(21,22)23/h3-7,10,17H,8-9H2,1-2H3,(H,16,20)(H,21,22,23)
InChIKeyAXQWYLUDPRVDCF-UHFFFAOYSA-N
XLogP0.86
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
CID 139635488
4-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 19994037
3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 23318244
3-Ethoxycarbonyl-1-(2-sulfobenzyl)-pyrazolin-5-one
CID 53910740
(2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid
CID 54008981
3-Carboxy-1-(2-sulfobenzyl)pyrazoline-5-one
CID 54065715
3-(2-Hydroxyethylcarbamoyl)-1-(2-sulfobenzyl)pyrazoline-5-one
CID 54522853
[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid
CID 56619903
3-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142689
4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142698
4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
CID 87216104
3-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonic acid
CID 87216107

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid (CID 23047092) is 2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid is CC(C)CNC(=O)c1cc(=O)n(Cc2ccccc2S(=O)(=O)O)[nH]1.
What is the InChIKey of 2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid?
The InChIKey is AXQWYLUDPRVDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-10(2)8-16-15(20)12-7-14(19)18(17-12)9-11-5-3-4-6-13(11)24(21,22)23/h3-7,10,17H,8-9H2,1-2H3,(H,16,20)(H,21,22,23).
What are the key properties of 2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid?
2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid has a molecular weight of 353.40 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 23047092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).