4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine

C12H14BrN3O2 — CID 61175429

IUPAC4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine
SMILESCOc1ccc(Cn2cc(Br)c(N)n2)cc1OC
InChIInChI=1S/C12H14BrN3O2/c1-17-10-4-3-8(5-11(10)18-2)6-16-7-9(13)12(14)15-16/h3-5,7H,6H2,1-2H3,(H2,14,15)
InChIKeyOLXWZTRTWYXCOX-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.29
Rot. Bonds4

About 4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine

4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine (PubChem CID 61175429) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine.

Molecular Properties

Compound Name4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine
PubChem CID61175429
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine
SMILESCOc1ccc(Cn2cc(Br)c(N)n2)cc1OC
InChIInChI=1S/C12H14BrN3O2/c1-17-10-4-3-8(5-11(10)18-2)6-16-7-9(13)12(14)15-16/h3-5,7H,6H2,1-2H3,(H2,14,15)
InChIKeyOLXWZTRTWYXCOX-UHFFFAOYSA-N
XLogP2.29
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrazole-3-carboxamide
CID 107345092
1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950166
4-bromo-1-(methoxymethyl)pyrazol-3-amine
CID 65364325
1-[(3,4-dimethoxyphenyl)methyl]tetrazol-5-amine
CID 79506309
2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
CID 62401870
1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 66193483
5-bromo-1-[(3-bromo-4-methoxyphenyl)methyl]-1,2,4-triazol-3-amine
CID 103098693
5-amino-1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyridin-2-one
CID 79355225
5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde
CID 13494111
1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-5-amine
CID 62506051
4-bromo-1-[(5-ethylthiophen-2-yl)methyl]pyrazol-3-amine
CID 61176947
2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
CID 175100443

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine?
The IUPAC name of 4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine (CID 61175429) is 4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine.
What is the SMILES notation for 4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine?
The canonical SMILES for 4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine is COc1ccc(Cn2cc(Br)c(N)n2)cc1OC.
What is the InChIKey of 4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine?
The InChIKey is OLXWZTRTWYXCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-17-10-4-3-8(5-11(10)18-2)6-16-7-9(13)12(14)15-16/h3-5,7H,6H2,1-2H3,(H2,14,15).
What are the key properties of 4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine?
4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine has a molecular weight of 312.17 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine is sourced from PubChem (CID 61175429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).