2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid

C12H9F2N3O3 — CID 82360954

IUPAC2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid
SMILESNc1c(C=O)c(-c2ccc(F)c(F)c2)nn1CC(=O)O
InChIInChI=1S/C12H9F2N3O3/c13-8-2-1-6(3-9(8)14)11-7(5-18)12(15)17(16-11)4-10(19)20/h1-3,5H,4,15H2,(H,19,20)
InChIKeyGZAPJGASKZAGET-UHFFFAOYSA-N
MW281.22 g/mol
LogP1.31
Rot. Bonds4

About 2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid

2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid (PubChem CID 82360954) has the molecular formula C12H9F2N3O3 and a molecular weight of 281.22 g/mol. Its IUPAC name is 2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid
PubChem CID82360954
Molecular FormulaC12H9F2N3O3
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Name2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid
SMILESNc1c(C=O)c(-c2ccc(F)c(F)c2)nn1CC(=O)O
InChIInChI=1S/C12H9F2N3O3/c13-8-2-1-6(3-9(8)14)11-7(5-18)12(15)17(16-11)4-10(19)20/h1-3,5H,4,15H2,(H,19,20)
InChIKeyGZAPJGASKZAGET-UHFFFAOYSA-N
XLogP1.31
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde
CID 82360840
3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid
CID 82360323
5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde
CID 82361059
5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde
CID 82360396
2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-2-methylpropanoic acid
CID 82360426
5-amino-3-(4-chloro-3-methylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 95995977
5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
CID 82360330
5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde
CID 82360347
5-amino-3-(4-chloro-3-methylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
CID 95995982
5-amino-1-ethyl-3-(1-methylbenzimidazol-5-yl)pyrazole-4-carbaldehyde
CID 95996033
2-[3-(3,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]acetic acid
CID 82487230
2-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]acetic acid
CID 63277377

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid (CID 82360954) is 2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid is Nc1c(C=O)c(-c2ccc(F)c(F)c2)nn1CC(=O)O.
What is the InChIKey of 2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid?
The InChIKey is GZAPJGASKZAGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O3/c13-8-2-1-6(3-9(8)14)11-7(5-18)12(15)17(16-11)4-10(19)20/h1-3,5H,4,15H2,(H,19,20).
What are the key properties of 2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid?
2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid has a molecular weight of 281.22 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 82360954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).