3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid

C14H13N3O5 — CID 3361479

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(=O)Nc2ccc3c(c2)OCCO3)cc1C(=O)O
InChIInChI=1S/C14H13N3O5/c1-17-10(14(19)20)7-9(16-17)13(18)15-8-2-3-11-12(6-8)22-5-4-21-11/h2-3,6-7H,4-5H2,1H3,(H,15,18)(H,19,20)
InChIKeyJSPPWDNAGCEJFZ-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.14
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid

3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 3361479) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
PubChem CID3361479
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(=O)Nc2ccc3c(c2)OCCO3)cc1C(=O)O
InChIInChI=1S/C14H13N3O5/c1-17-10(14(19)20)7-9(16-17)13(18)15-8-2-3-11-12(6-8)22-5-4-21-11/h2-3,6-7H,4-5H2,1H3,(H,15,18)(H,19,20)
InChIKeyJSPPWDNAGCEJFZ-UHFFFAOYSA-N
XLogP1.14
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazole-3-carboxamide
CID 11837959
1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide
CID 2815847
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitro-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 841484
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-1H-pyrazole-5-carboxamide
CID 5295506
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazole-5-carboxamide
CID 1509911
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-ethyl-1H-pyrazole-5-carboxamide
CID 19475281
N-(3,4-dimethoxyphenyl)-6-methyl-4-oxo-4,5-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 91891178
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 6469951
Ethyl 5-(2H-1,3-benzodioxol-5-YL)-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260968
Ethyl 5-(3,4-dimethoxyphenyl)-6-[(3-methoxypropyl)carbamoyl]-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279285
Ethyl 5-(2H-1,3-benzodioxol-5-YL)-6-[(3-methoxypropyl)carbamoyl]-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279300
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,5-dimethylpyrazole-3-carboxamide
CID 2738492

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid (CID 3361479) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid is Cn1nc(C(=O)Nc2ccc3c(c2)OCCO3)cc1C(=O)O.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is JSPPWDNAGCEJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-17-10(14(19)20)7-9(16-17)13(18)15-8-2-3-11-12(6-8)22-5-4-21-11/h2-3,6-7H,4-5H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 303.27 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 3361479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).