N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide

C13H12BrN3O3 — CID 19294800

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1ncc(Br)c1CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H12BrN3O3/c1-17-10(9(14)5-16-17)6-15-13(18)8-2-3-11-12(4-8)20-7-19-11/h2-5H,6-7H2,1H3,(H,15,18)
InChIKeyZHOAHFSQDFGOBV-UHFFFAOYSA-N
MW338.16 g/mol
LogP1.84
Rot. Bonds3

About N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 19294800) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID19294800
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1ncc(Br)c1CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H12BrN3O3/c1-17-10(9(14)5-16-17)6-15-13(18)8-2-3-11-12(4-8)20-7-19-11/h2-5H,6-7H2,1H3,(H,15,18)
InChIKeyZHOAHFSQDFGOBV-UHFFFAOYSA-N
XLogP1.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 91819404
N-[(1-methyltetrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110866965
N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 60739897
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(difluoromethoxy)benzamide
CID 19296446
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110642046
N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 5154058
N-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19579445
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110660300
5-(1,3-benzodioxol-5-yloxymethyl)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]furan-2-carboxamide
CID 19465732
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide
CID 19296430
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 19294800) is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide is Cn1ncc(Br)c1CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZHOAHFSQDFGOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-17-10(9(14)5-16-17)6-15-13(18)8-2-3-11-12(4-8)20-7-19-11/h2-5H,6-7H2,1H3,(H,15,18).
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 338.16 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 19294800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).