3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid

C12H16BrN3O3 — CID 119228143

IUPAC3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1n[nH]c(C2CC2)c1Br)C(=O)O
InChIInChI=1S/C12H16BrN3O3/c1-6(12(18)19)5-16(2)11(17)10-8(13)9(14-15-10)7-3-4-7/h6-7H,3-5H2,1-2H3,(H,14,15)(H,18,19)
InChIKeyLMPGFFBMUKIJIQ-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.84
Rot. Bonds5

About 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid

3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid (PubChem CID 119228143) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid
PubChem CID119228143
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1n[nH]c(C2CC2)c1Br)C(=O)O
InChIInChI=1S/C12H16BrN3O3/c1-6(12(18)19)5-16(2)11(17)10-8(13)9(14-15-10)7-3-4-7/h6-7H,3-5H2,1-2H3,(H,14,15)(H,18,19)
InChIKeyLMPGFFBMUKIJIQ-UHFFFAOYSA-N
XLogP1.84
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid (CID 119228143) is 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)c1n[nH]c(C2CC2)c1Br)C(=O)O.
What is the InChIKey of 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is LMPGFFBMUKIJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-6(12(18)19)5-16(2)11(17)10-8(13)9(14-15-10)7-3-4-7/h6-7H,3-5H2,1-2H3,(H,14,15)(H,18,19).
What are the key properties of 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid?
3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 330.18 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119228143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).