3-amino-1-[(4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid

C14H16N4O3 — CID 175232810

IUPAC3-amino-1-[(4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESCOc1ccc(Cn2nc(N)c3c2CN(C(=O)O)C3)cc1
InChIInChI=1S/C14H16N4O3/c1-21-10-4-2-9(3-5-10)6-18-12-8-17(14(19)20)7-11(12)13(15)16-18/h2-5H,6-8H2,1H3,(H2,15,16)(H,19,20)
InChIKeyZCTFQUCDMYWNQI-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.52
Rot. Bonds3

About 3-amino-1-[(4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid

3-amino-1-[(4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid (PubChem CID 175232810) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-amino-1-[(4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
PubChem CID175232810
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-amino-1-[(4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESCOc1ccc(Cn2nc(N)c3c2CN(C(=O)O)C3)cc1
InChIInChI=1S/C14H16N4O3/c1-21-10-4-2-9(3-5-10)6-18-12-8-17(14(19)20)7-11(12)13(15)16-18/h2-5H,6-8H2,1H3,(H2,15,16)(H,19,20)
InChIKeyZCTFQUCDMYWNQI-UHFFFAOYSA-N
XLogP1.52
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylic acid
CID 175377648
5-[2-(dimethylamino)propanoyl]-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 56707831
ethyl 1,5-bis[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26223172
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
6-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[4,5-b]pyrazine-5-carboxylic acid
CID 148527421
1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306829
2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 23377749
ethyl 1-[(4-methoxyphenyl)methyl]-5-[(3R)-oxolane-3-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26142747
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 168896400
1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
CID 90162740

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The IUPAC name of 3-amino-1-[(4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid (CID 175232810) is 3-amino-1-[(4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-amino-1-[(4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid is COc1ccc(Cn2nc(N)c3c2CN(C(=O)O)C3)cc1.
What is the InChIKey of 3-amino-1-[(4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The InChIKey is ZCTFQUCDMYWNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-21-10-4-2-9(3-5-10)6-18-12-8-17(14(19)20)7-11(12)13(15)16-18/h2-5H,6-8H2,1H3,(H2,15,16)(H,19,20).
What are the key properties of 3-amino-1-[(4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
3-amino-1-[(4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 175232810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).