2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid

C15H15N3O5 — CID 120697282

IUPAC2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C15H15N3O5/c1-15(2,14(20)21)18-7-10(6-16-18)17-13(19)9-3-4-11-12(5-9)23-8-22-11/h3-7H,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyVAEPVDWWMPYGBP-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.68
Rot. Bonds4

About 2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid

2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120697282) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120697282
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C15H15N3O5/c1-15(2,14(20)21)18-7-10(6-16-18)17-13(19)9-3-4-11-12(5-9)23-8-22-11/h3-7H,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyVAEPVDWWMPYGBP-UHFFFAOYSA-N
XLogP1.68
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 71448790
2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696194
2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696273
2-[4-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697747
N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 71810180
2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid
CID 120696625
2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120697124
2-[4-[(3-fluoro-5-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696220
2-methyl-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696478
2-methyl-2-[4-[[3-[(3R)-oxolan-3-yl]benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 129470093
2-[4-[[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696743
2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696576

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid (CID 120697282) is 2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)c2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is VAEPVDWWMPYGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-15(2,14(20)21)18-7-10(6-16-18)17-13(19)9-3-4-11-12(5-9)23-8-22-11/h3-7H,8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 317.30 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120697282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).