2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid

C14H14BrN3O3 — CID 175100443

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
SMILESCOc1ccc(Cn2cc3c(n2)CN(C(=O)O)C3)cc1Br
InChIInChI=1S/C14H14BrN3O3/c1-21-13-3-2-9(4-11(13)15)5-18-7-10-6-17(14(19)20)8-12(10)16-18/h2-4,7H,5-6,8H2,1H3,(H,19,20)
InChIKeyBWLKODWDEYISRY-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.70
Rot. Bonds3

About 2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid

2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid (PubChem CID 175100443) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
PubChem CID175100443
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
SMILESCOc1ccc(Cn2cc3c(n2)CN(C(=O)O)C3)cc1Br
InChIInChI=1S/C14H14BrN3O3/c1-21-13-3-2-9(4-11(13)15)5-18-7-10-6-17(14(19)20)8-12(10)16-18/h2-4,7H,5-6,8H2,1H3,(H,19,20)
InChIKeyBWLKODWDEYISRY-UHFFFAOYSA-N
XLogP2.70
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
CID 62401870
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116506
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
4-bromo-1-[(3,4-dimethoxyphenyl)methyl]pyrazol-3-amine
CID 61175429
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1131781
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367259
4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine
CID 6456105
1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 66193483
1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde
CID 106716779
1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82901962

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid (CID 175100443) is 2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid is COc1ccc(Cn2cc3c(n2)CN(C(=O)O)C3)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid?
The InChIKey is BWLKODWDEYISRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-21-13-3-2-9(4-11(13)15)5-18-7-10-6-17(14(19)20)8-12(10)16-18/h2-4,7H,5-6,8H2,1H3,(H,19,20).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid?
2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid has a molecular weight of 352.19 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid is sourced from PubChem (CID 175100443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).