2-[cyclopropyl-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]amino]propanoic acid

C16H17F2N3O2 — CID 122100438

IUPAC2-[cyclopropyl-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccn(-c2c(F)cccc2F)n1)C1CC1
InChIInChI=1S/C16H17F2N3O2/c1-10(16(22)23)20(12-5-6-12)9-11-7-8-21(19-11)15-13(17)3-2-4-14(15)18/h2-4,7-8,10,12H,5-6,9H2,1H3,(H,22,23)
InChIKeyCURVYVCDGGBIAY-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.59
Rot. Bonds6

About 2-[cyclopropyl-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]amino]propanoic acid

2-[cyclopropyl-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]amino]propanoic acid (PubChem CID 122100438) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[cyclopropyl-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]amino]propanoic acid
PubChem CID122100438
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name2-[cyclopropyl-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccn(-c2c(F)cccc2F)n1)C1CC1
InChIInChI=1S/C16H17F2N3O2/c1-10(16(22)23)20(12-5-6-12)9-11-7-8-21(19-11)15-13(17)3-2-4-14(15)18/h2-4,7-8,10,12H,5-6,9H2,1H3,(H,22,23)
InChIKeyCURVYVCDGGBIAY-UHFFFAOYSA-N
XLogP2.59
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]amino]propanoic acid (CID 122100438) is 2-[cyclopropyl-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]amino]propanoic acid is CC(C(=O)O)N(Cc1ccn(-c2c(F)cccc2F)n1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]amino]propanoic acid?
The InChIKey is CURVYVCDGGBIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-10(16(22)23)20(12-5-6-12)9-11-7-8-21(19-11)15-13(17)3-2-4-14(15)18/h2-4,7-8,10,12H,5-6,9H2,1H3,(H,22,23).
What are the key properties of 2-[cyclopropyl-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]amino]propanoic acid?
2-[cyclopropyl-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]amino]propanoic acid has a molecular weight of 321.33 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 122100438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).