3-[[1-(difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid

C9H11F2N3O3 — CID 146136969

IUPAC3-[[1-(difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cnn(C(F)F)c1
InChIInChI=1S/C9H11F2N3O3/c1-5(2-7(15)16)13-8(17)6-3-12-14(4-6)9(10)11/h3-5,9H,2H2,1H3,(H,13,17)(H,15,16)
InChIKeyZXYJRUQJZPCDTJ-UHFFFAOYSA-N
MW247.20 g/mol
LogP0.87
Rot. Bonds5

About 3-[[1-(difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid

3-[[1-(difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid (PubChem CID 146136969) has the molecular formula C9H11F2N3O3 and a molecular weight of 247.20 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid
PubChem CID146136969
Molecular FormulaC9H11F2N3O3
Molecular Weight247.20 g/mol
Exact Mass247.08
IUPAC Name3-[[1-(difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cnn(C(F)F)c1
InChIInChI=1S/C9H11F2N3O3/c1-5(2-7(15)16)13-8(17)6-3-12-14(4-6)9(10)11/h3-5,9H,2H2,1H3,(H,13,17)(H,15,16)
InChIKeyZXYJRUQJZPCDTJ-UHFFFAOYSA-N
XLogP0.87
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[[1-(difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid (CID 146136969) is 3-[[1-(difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[[1-(difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[[1-(difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)c1cnn(C(F)F)c1.
What is the InChIKey of 3-[[1-(difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid?
The InChIKey is ZXYJRUQJZPCDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O3/c1-5(2-7(15)16)13-8(17)6-3-12-14(4-6)9(10)11/h3-5,9H,2H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3-[[1-(difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid?
3-[[1-(difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid has a molecular weight of 247.20 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 146136969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).