3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid

C13H11N3O5 — CID 4155928

IUPAC3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)O
InChIInChI=1S/C13H11N3O5/c1-16-9(13(18)19)5-8(15-16)12(17)14-7-2-3-10-11(4-7)21-6-20-10/h2-5H,6H2,1H3,(H,14,17)(H,18,19)
InChIKeyRPYSKVAABIZOAT-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.10
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid

3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 4155928) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
PubChem CID4155928
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)O
InChIInChI=1S/C13H11N3O5/c1-16-9(13(18)19)5-8(15-16)12(17)14-7-2-3-10-11(4-7)21-6-20-10/h2-5H,6H2,1H3,(H,14,17)(H,18,19)
InChIKeyRPYSKVAABIZOAT-UHFFFAOYSA-N
XLogP1.10
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-methylpyrazole-3-carboxamide
CID 6470985
N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 110336333
N-(1,3-benzodioxol-5-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 17439489
N-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide
CID 110863230
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109186573
N-(1,3-benzodioxol-5-yl)-5-(4-methoxy-3-methylphenyl)-1-methylpyrazole-3-carboxamide
CID 110336556
N-(1,3-benzodioxol-5-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 4078365
5-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide
CID 110336883
5-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 110336889
N-(1,3-benzodioxol-5-yl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 2540316
N-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19579445
5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid
CID 104606905

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid (CID 4155928) is 3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid is Cn1nc(C(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is RPYSKVAABIZOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-16-9(13(18)19)5-8(15-16)12(17)14-7-2-3-10-11(4-7)21-6-20-10/h2-5H,6H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid?
3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 289.25 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 4155928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).