4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]butanoic acid

C13H19F2N3O3 — CID 119137233

IUPAC4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]butanoic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C13H19F2N3O3/c1-8-10(9(2)18(16-8)13(14)15)7-11(19)17(3)6-4-5-12(20)21/h13H,4-7H2,1-3H3,(H,20,21)
InChIKeyGUYDHZCZKBHDAW-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.76
Rot. Bonds7

About 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]butanoic acid

4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]butanoic acid (PubChem CID 119137233) has the molecular formula C13H19F2N3O3 and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]butanoic acid
PubChem CID119137233
Molecular FormulaC13H19F2N3O3
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]butanoic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C13H19F2N3O3/c1-8-10(9(2)18(16-8)13(14)15)7-11(19)17(3)6-4-5-12(20)21/h13H,4-7H2,1-3H3,(H,20,21)
InChIKeyGUYDHZCZKBHDAW-UHFFFAOYSA-N
XLogP1.76
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]butanoic acid (CID 119137233) is 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]butanoic acid is Cc1nn(C(F)F)c(C)c1CC(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]butanoic acid?
The InChIKey is GUYDHZCZKBHDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O3/c1-8-10(9(2)18(16-8)13(14)15)7-11(19)17(3)6-4-5-12(20)21/h13H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]butanoic acid?
4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]butanoic acid has a molecular weight of 303.31 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]butanoic acid is sourced from PubChem (CID 119137233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).