2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid

C15H17F2N3O2 — CID 122040274

IUPAC2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cn[nH]c1-c1c(F)cccc1F
InChIInChI=1S/C15H17F2N3O2/c1-2-6-20(9-13(21)22)8-10-7-18-19-15(10)14-11(16)4-3-5-12(14)17/h3-5,7H,2,6,8-9H2,1H3,(H,18,19)(H,21,22)
InChIKeyDIRLJCIYALBOMV-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.65
Rot. Bonds7

About 2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid

2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid (PubChem CID 122040274) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid
PubChem CID122040274
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cn[nH]c1-c1c(F)cccc1F
InChIInChI=1S/C15H17F2N3O2/c1-2-6-20(9-13(21)22)8-10-7-18-19-15(10)14-11(16)4-3-5-12(14)17/h3-5,7H,2,6,8-9H2,1H3,(H,18,19)(H,21,22)
InChIKeyDIRLJCIYALBOMV-UHFFFAOYSA-N
XLogP2.65
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128831
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
2-[(2,6-difluorobenzoyl)-propylamino]acetic acid
CID 61011405
1-[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine
CID 79485630
2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008696
2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid
CID 122039932
2-[(3-fluoro-4-methylphenyl)methyl-propylamino]acetic acid
CID 65064590
[4-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 75430647
2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid
CID 122040168
2-[[2-(2-fluorophenyl)acetyl]-propylamino]acetic acid
CID 61011390
2-[[2-(2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008384
2-[(2,6-difluorophenyl)carbamoyl-propylamino]acetic acid
CID 61195377

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid?
The IUPAC name of 2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid (CID 122040274) is 2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid?
The canonical SMILES for 2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1cn[nH]c1-c1c(F)cccc1F.
What is the InChIKey of 2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid?
The InChIKey is DIRLJCIYALBOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-2-6-20(9-13(21)22)8-10-7-18-19-15(10)14-11(16)4-3-5-12(14)17/h3-5,7H,2,6,8-9H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid?
2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid has a molecular weight of 309.32 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl-propylamino]acetic acid is sourced from PubChem (CID 122040274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).