3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]butanoic acid

C11H14BrN3O3 — CID 119220931

IUPAC3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1n[nH]c(C2CC2)c1Br
InChIInChI=1S/C11H14BrN3O3/c1-5(4-7(16)17)13-11(18)10-8(12)9(14-15-10)6-2-3-6/h5-6H,2-4H2,1H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyRFHYENNHSMZIHY-UHFFFAOYSA-N
MW316.16 g/mol
LogP1.64
Rot. Bonds5

About 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]butanoic acid

3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]butanoic acid (PubChem CID 119220931) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
PubChem CID119220931
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1n[nH]c(C2CC2)c1Br
InChIInChI=1S/C11H14BrN3O3/c1-5(4-7(16)17)13-11(18)10-8(12)9(14-15-10)6-2-3-6/h5-6H,2-4H2,1H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyRFHYENNHSMZIHY-UHFFFAOYSA-N
XLogP1.64
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]butanoic acid (CID 119220931) is 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)c1n[nH]c(C2CC2)c1Br.
What is the InChIKey of 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]butanoic acid?
The InChIKey is RFHYENNHSMZIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-5(4-7(16)17)13-11(18)10-8(12)9(14-15-10)6-2-3-6/h5-6H,2-4H2,1H3,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]butanoic acid?
3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]butanoic acid has a molecular weight of 316.16 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 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)amino]butanoic acid is sourced from PubChem (CID 119220931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).