2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid

C17H20BrN3O3 — CID 120528510

IUPAC2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)c1[nH]nc(-c2ccccc2)c1Br)C(=O)O
InChIInChI=1S/C17H20BrN3O3/c1-10(2)8-12(17(23)24)9-19-16(22)15-13(18)14(20-21-15)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyJYRZRTKPVDDPSL-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.32
Rot. Bonds7

About 2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid

2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid (PubChem CID 120528510) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid
PubChem CID120528510
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)c1[nH]nc(-c2ccccc2)c1Br)C(=O)O
InChIInChI=1S/C17H20BrN3O3/c1-10(2)8-12(17(23)24)9-19-16(22)15-13(18)14(20-21-15)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyJYRZRTKPVDDPSL-UHFFFAOYSA-N
XLogP3.32
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid (CID 120528510) is 2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)c1[nH]nc(-c2ccccc2)c1Br)C(=O)O.
What is the InChIKey of 2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid?
The InChIKey is JYRZRTKPVDDPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-10(2)8-12(17(23)24)9-19-16(22)15-13(18)14(20-21-15)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid?
2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid has a molecular weight of 394.27 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 120528510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).