2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide

C13H13BrN4O3 — CID 43695324

IUPAC2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide
SMILESNC(=O)Cn1cc(NCc2cc3c(cc2Br)OCO3)cn1
InChIInChI=1S/C13H13BrN4O3/c14-10-2-12-11(20-7-21-12)1-8(10)3-16-9-4-17-18(5-9)6-13(15)19/h1-2,4-5,16H,3,6-7H2,(H2,15,19)
InChIKeyFOAZAWLTHIYFGR-UHFFFAOYSA-N
MW353.18 g/mol
LogP1.47
Rot. Bonds5

About 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide

2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide (PubChem CID 43695324) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide
PubChem CID43695324
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide
SMILESNC(=O)Cn1cc(NCc2cc3c(cc2Br)OCO3)cn1
InChIInChI=1S/C13H13BrN4O3/c14-10-2-12-11(20-7-21-12)1-8(10)3-16-9-4-17-18(5-9)6-13(15)19/h1-2,4-5,16H,3,6-7H2,(H2,15,19)
InChIKeyFOAZAWLTHIYFGR-UHFFFAOYSA-N
XLogP1.47
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzodioxol-4-ylmethylamino)pyrazol-1-yl]acetamide
CID 43695077
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine
CID 43534717
2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide
CID 43695202
2-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]pyrazol-1-yl]acetamide
CID 43695305
2-[4-[(3-fluoro-2-hydroxyphenyl)methylamino]pyrazol-1-yl]acetamide
CID 112606480
2-[4-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrazol-1-yl]acetamide
CID 61263067
2-[4-[(4-ethylphenyl)methylamino]pyrazol-1-yl]acetamide
CID 43695116
2-[4-(quinolin-4-ylmethylamino)pyrazol-1-yl]acetamide
CID 63868237
2-[4-(pyrazin-2-ylmethylamino)pyrazol-1-yl]acetamide
CID 62761635
2-[4-[(4-tert-butylphenyl)methylamino]pyrazol-1-yl]acetamide
CID 43695086
2-[4-(butylamino)pyrazol-1-yl]acetamide
CID 43695314
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide?
The IUPAC name of 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide (CID 43695324) is 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide is NC(=O)Cn1cc(NCc2cc3c(cc2Br)OCO3)cn1.
What is the InChIKey of 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide?
The InChIKey is FOAZAWLTHIYFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c14-10-2-12-11(20-7-21-12)1-8(10)3-16-9-4-17-18(5-9)6-13(15)19/h1-2,4-5,16H,3,6-7H2,(H2,15,19).
What are the key properties of 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide?
2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide has a molecular weight of 353.18 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 43695324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).