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

C17H21F2N3O2 — CID 122128831

IUPAC2-[[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cn[nH]c1-c1c(F)cccc1F)C(=O)O
InChIInChI=1S/C17H21F2N3O2/c1-3-17(4-2,16(23)24)10-20-8-11-9-21-22-15(11)14-12(18)6-5-7-13(14)19/h5-7,9,20H,3-4,8,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyWJJFRRYMEUCTJH-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.34
Rot. Bonds8

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

2-[[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122128831) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122128831
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC Name2-[[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cn[nH]c1-c1c(F)cccc1F)C(=O)O
InChIInChI=1S/C17H21F2N3O2/c1-3-17(4-2,16(23)24)10-20-8-11-9-21-22-15(11)14-12(18)6-5-7-13(14)19/h5-7,9,20H,3-4,8,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyWJJFRRYMEUCTJH-UHFFFAOYSA-N
XLogP3.34
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid (CID 122128831) is 2-[[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNCc1cn[nH]c1-c1c(F)cccc1F)C(=O)O.
What is the InChIKey of 2-[[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is WJJFRRYMEUCTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-3-17(4-2,16(23)24)10-20-8-11-9-21-22-15(11)14-12(18)6-5-7-13(14)19/h5-7,9,20H,3-4,8,10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid?
2-[[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 337.37 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 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]methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122128831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).