1-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid

C13H14N4O2 — CID 175218547

IUPAC1-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESNCc1ccc(-n2ncc3c2CN(C(=O)O)C3)cc1
InChIInChI=1S/C13H14N4O2/c14-5-9-1-3-11(4-2-9)17-12-8-16(13(18)19)7-10(12)6-15-17/h1-4,6H,5,7-8,14H2,(H,18,19)
InChIKeyLQUXFUWHCREEMN-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.32
Rot. Bonds2

About 1-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid

1-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid (PubChem CID 175218547) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
PubChem CID175218547
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESNCc1ccc(-n2ncc3c2CN(C(=O)O)C3)cc1
InChIInChI=1S/C13H14N4O2/c14-5-9-1-3-11(4-2-9)17-12-8-16(13(18)19)7-10(12)6-15-17/h1-4,6H,5,7-8,14H2,(H,18,19)
InChIKeyLQUXFUWHCREEMN-UHFFFAOYSA-N
XLogP1.32
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid (CID 175218547) is 1-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid is NCc1ccc(-n2ncc3c2CN(C(=O)O)C3)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The InChIKey is LQUXFUWHCREEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-5-9-1-3-11(4-2-9)17-12-8-16(13(18)19)7-10(12)6-15-17/h1-4,6H,5,7-8,14H2,(H,18,19).
What are the key properties of 1-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
1-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 175218547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).