3-(2-fluoro-4-methoxycarbonylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid

C14H12FN3O4 — CID 175232814

IUPAC3-(2-fluoro-4-methoxycarbonylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESCOC(=O)c1ccc(-c2n[nH]c3c2CN(C(=O)O)C3)c(F)c1
InChIInChI=1S/C14H12FN3O4/c1-22-13(19)7-2-3-8(10(15)4-7)12-9-5-18(14(20)21)6-11(9)16-17-12/h2-4H,5-6H2,1H3,(H,16,17)(H,20,21)
InChIKeyJGMBDQBHTRWCAQ-UHFFFAOYSA-N
MW305.27 g/mol
LogP2.00
Rot. Bonds2

About 3-(2-fluoro-4-methoxycarbonylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid

3-(2-fluoro-4-methoxycarbonylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid (PubChem CID 175232814) has the molecular formula C14H12FN3O4 and a molecular weight of 305.27 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxycarbonylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxycarbonylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
PubChem CID175232814
Molecular FormulaC14H12FN3O4
Molecular Weight305.27 g/mol
Exact Mass305.08
IUPAC Name3-(2-fluoro-4-methoxycarbonylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESCOC(=O)c1ccc(-c2n[nH]c3c2CN(C(=O)O)C3)c(F)c1
InChIInChI=1S/C14H12FN3O4/c1-22-13(19)7-2-3-8(10(15)4-7)12-9-5-18(14(20)21)6-11(9)16-17-12/h2-4H,5-6H2,1H3,(H,16,17)(H,20,21)
InChIKeyJGMBDQBHTRWCAQ-UHFFFAOYSA-N
XLogP2.00
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methoxycarbonylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2-fluoro-4-methoxycarbonylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid (CID 175232814) is 3-(2-fluoro-4-methoxycarbonylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-fluoro-4-methoxycarbonylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2-fluoro-4-methoxycarbonylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid is COC(=O)c1ccc(-c2n[nH]c3c2CN(C(=O)O)C3)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methoxycarbonylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The InChIKey is JGMBDQBHTRWCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O4/c1-22-13(19)7-2-3-8(10(15)4-7)12-9-5-18(14(20)21)6-11(9)16-17-12/h2-4H,5-6H2,1H3,(H,16,17)(H,20,21).
What are the key properties of 3-(2-fluoro-4-methoxycarbonylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
3-(2-fluoro-4-methoxycarbonylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid has a molecular weight of 305.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxycarbonylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 175232814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).