N-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide

C12H10BrN3O3 — CID 19579445

IUPACN-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H10BrN3O3/c1-16-11(8(13)5-14-16)12(17)15-7-2-3-9-10(4-7)19-6-18-9/h2-5H,6H2,1H3,(H,15,17)
InChIKeyWPRYIUFRKKEKSL-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.16
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide

N-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide (PubChem CID 19579445) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide
PubChem CID19579445
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H10BrN3O3/c1-16-11(8(13)5-14-16)12(17)15-7-2-3-9-10(4-7)19-6-18-9/h2-5H,6H2,1H3,(H,15,17)
InChIKeyWPRYIUFRKKEKSL-UHFFFAOYSA-N
XLogP2.16
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-methylpyrazole-3-carboxamide
CID 6470985
N-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide
CID 110863230
4-amino-N-(1,3-benzodioxol-5-yl)-1-ethylpyrazole-5-carboxamide
CID 65356994
N-(1,3-benzodioxol-5-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 17439489
N-(1,3-benzodioxol-5-yl)-3,5-dibromobenzamide
CID 107980044
3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
CID 4155928
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 19294800
N-(1,3-benzodioxol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136523125
N-(1,3-benzodioxol-5-yl)-1,3-oxazole-5-carboxamide
CID 96596349
N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide
CID 103988951
4-amino-N-(1,3-benzodioxol-5-yl)pyridine-3-carboxamide
CID 81235040
N-(1,3-benzodioxol-5-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 4078365

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide (CID 19579445) is N-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide?
The InChIKey is WPRYIUFRKKEKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c1-16-11(8(13)5-14-16)12(17)15-7-2-3-9-10(4-7)19-6-18-9/h2-5H,6H2,1H3,(H,15,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide has a molecular weight of 324.13 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19579445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).