4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid

C11H15F3N4O3 — CID 122007449

IUPAC4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid
SMILESCn1cc(CNC(=O)NCCCC(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O3/c1-18-6-7(9(17-18)11(12,13)14)5-16-10(21)15-4-2-3-8(19)20/h6H,2-5H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyRBYQVKXVCVNMRG-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.10
Rot. Bonds6

About 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid

4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid (PubChem CID 122007449) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid
PubChem CID122007449
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Name4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid
SMILESCn1cc(CNC(=O)NCCCC(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O3/c1-18-6-7(9(17-18)11(12,13)14)5-16-10(21)15-4-2-3-8(19)20/h6H,2-5H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyRBYQVKXVCVNMRG-UHFFFAOYSA-N
XLogP1.10
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid (CID 122007449) is 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid is Cn1cc(CNC(=O)NCCCC(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid?
The InChIKey is RBYQVKXVCVNMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-18-6-7(9(17-18)11(12,13)14)5-16-10(21)15-4-2-3-8(19)20/h6H,2-5H2,1H3,(H,19,20)(H2,15,16,21).
What are the key properties of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid?
4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid has a molecular weight of 308.26 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122007449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).