4,4,4-trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid

C9H10F3N3O3 — CID 139020324

IUPAC4,4,4-trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
SMILESCn1cc(C(=O)NC(CC(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C9H10F3N3O3/c1-15-4-5(3-13-15)8(18)14-6(2-7(16)17)9(10,11)12/h3-4,6H,2H2,1H3,(H,14,18)(H,16,17)
InChIKeyCVMQXYCASHRZFY-UHFFFAOYSA-N
MW265.19 g/mol
LogP0.56
Rot. Bonds4

About 4,4,4-trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid

4,4,4-trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid (PubChem CID 139020324) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
PubChem CID139020324
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Name4,4,4-trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
SMILESCn1cc(C(=O)NC(CC(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C9H10F3N3O3/c1-15-4-5(3-13-15)8(18)14-6(2-7(16)17)9(10,11)12/h3-4,6H,2H2,1H3,(H,14,18)(H,16,17)
InChIKeyCVMQXYCASHRZFY-UHFFFAOYSA-N
XLogP0.56
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid (CID 139020324) is 4,4,4-trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid is Cn1cc(C(=O)NC(CC(=O)O)C(F)(F)F)cn1.
What is the InChIKey of 4,4,4-trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid?
The InChIKey is CVMQXYCASHRZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c1-15-4-5(3-13-15)8(18)14-6(2-7(16)17)9(10,11)12/h3-4,6H,2H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4,4,4-trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid?
4,4,4-trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid has a molecular weight of 265.19 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 139020324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).