2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid

C13H15N3O6S — CID 120696515

IUPAC2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)c2ccc(S(C)(=O)=O)o2)cn1
InChIInChI=1S/C13H15N3O6S/c1-13(2,12(18)19)16-7-8(6-14-16)15-11(17)9-4-5-10(22-9)23(3,20)21/h4-7H,1-3H3,(H,15,17)(H,18,19)
InChIKeyDWQCQMUVNZTCJK-UHFFFAOYSA-N
MW341.35 g/mol
LogP0.95
Rot. Bonds5

About 2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid (PubChem CID 120696515) has the molecular formula C13H15N3O6S and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid
PubChem CID120696515
Molecular FormulaC13H15N3O6S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)c2ccc(S(C)(=O)=O)o2)cn1
InChIInChI=1S/C13H15N3O6S/c1-13(2,12(18)19)16-7-8(6-14-16)15-11(17)9-4-5-10(22-9)23(3,20)21/h4-7H,1-3H3,(H,15,17)(H,18,19)
InChIKeyDWQCQMUVNZTCJK-UHFFFAOYSA-N
XLogP0.95
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-2-[4-[[5-(methylsulfamoyl)furan-2-carbonyl]amino]pyrazol-1-yl]propanoic acid
CID 120696360
2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583
2-methyl-2-[4-[(4-methylbenzoyl)amino]pyrazol-1-yl]propanoic acid
CID 120696431
2-methyl-2-[4-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696974
N-(4-acetamidophenyl)-5-methylsulfonylfuran-2-carboxamide
CID 155412686
2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697314
2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid
CID 120696625
2-methyl-2-[4-[[3-(sulfamoylmethyl)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696781
2-[4-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697747
2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696756
2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697282
N-(1-tert-butylpyrazol-4-yl)-2-methylsulfonylbenzamide
CID 86860481

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid (CID 120696515) is 2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)c2ccc(S(C)(=O)=O)o2)cn1.
What is the InChIKey of 2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid?
The InChIKey is DWQCQMUVNZTCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6S/c1-13(2,12(18)19)16-7-8(6-14-16)15-11(17)9-4-5-10(22-9)23(3,20)21/h4-7H,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid has a molecular weight of 341.35 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(5-methylsulfonylfuran-2-carbonyl)amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120696515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).