[1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid

C14H16N4O7S — CID 129057242

IUPAC[1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid
SMILESCC1(N(O)C(=O)O)C(=O)N(CC(N)=O)N=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H16N4O7S/c1-14(18(23)13(21)22)11(16-17(12(14)20)7-10(15)19)8-3-5-9(6-4-8)26(2,24)25/h3-6,23H,7H2,1-2H3,(H2,15,19)(H,21,22)
InChIKeyKIOSRZSFWOFCMA-UHFFFAOYSA-N
MW384.37 g/mol
LogP-0.75
Rot. Bonds5

About [1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid

[1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid (PubChem CID 129057242) has the molecular formula C14H16N4O7S and a molecular weight of 384.37 g/mol. Its IUPAC name is [1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid.

Molecular Properties

Compound Name[1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid
PubChem CID129057242
Molecular FormulaC14H16N4O7S
Molecular Weight384.37 g/mol
Exact Mass384.07
IUPAC Name[1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid
SMILESCC1(N(O)C(=O)O)C(=O)N(CC(N)=O)N=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H16N4O7S/c1-14(18(23)13(21)22)11(16-17(12(14)20)7-10(15)19)8-3-5-9(6-4-8)26(2,24)25/h3-6,23H,7H2,1-2H3,(H2,15,19)(H,21,22)
InChIKeyKIOSRZSFWOFCMA-UHFFFAOYSA-N
XLogP-0.75
TPSA170.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide
CID 6491357
N-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide
CID 159904412
1-methyl-3-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid
CID 43324444
ethyl 2-[4-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-2-yl]acetate
CID 129057246
2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19355827
tert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate
CID 129057197
3-[2-methyl-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
CID 175204800
2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide
CID 141096444
2-[(2-amino-2-oxoethyl)-(4-methylsulfonylbenzoyl)amino]acetic acid
CID 107434144
1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea
CID 22959188
2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide
CID 68806267
4-(4-methylsulfonylphenyl)butanamide
CID 66848825

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid?
The IUPAC name of [1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid (CID 129057242) is [1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid.
What is the SMILES notation for [1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid?
The canonical SMILES for [1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid is CC1(N(O)C(=O)O)C(=O)N(CC(N)=O)N=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid?
The InChIKey is KIOSRZSFWOFCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O7S/c1-14(18(23)13(21)22)11(16-17(12(14)20)7-10(15)19)8-3-5-9(6-4-8)26(2,24)25/h3-6,23H,7H2,1-2H3,(H2,15,19)(H,21,22).
What are the key properties of [1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid?
[1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid has a molecular weight of 384.37 g/mol, XLogP of -0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid is sourced from PubChem (CID 129057242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).