3-methyl-2-(2-methylpropyl)-5-oxo-5-[(1-phenylpyrazol-3-yl)amino]pentanoic acid

C19H25N3O3 — CID 658611

IUPAC3-methyl-2-(2-methylpropyl)-5-oxo-5-[(1-phenylpyrazol-3-yl)amino]pentanoic acid
SMILESCC(C)CC(C(=O)O)C(C)CC(=O)Nc1ccn(-c2ccccc2)n1
InChIInChI=1S/C19H25N3O3/c1-13(2)11-16(19(24)25)14(3)12-18(23)20-17-9-10-22(21-17)15-7-5-4-6-8-15/h4-10,13-14,16H,11-12H2,1-3H3,(H,24,25)(H,20,21,23)
InChIKeyDFNZDMUCEFEEPF-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.58
Rot. Bonds8

About 3-methyl-2-(2-methylpropyl)-5-oxo-5-[(1-phenylpyrazol-3-yl)amino]pentanoic acid

3-methyl-2-(2-methylpropyl)-5-oxo-5-[(1-phenylpyrazol-3-yl)amino]pentanoic acid (PubChem CID 658611) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-methyl-2-(2-methylpropyl)-5-oxo-5-[(1-phenylpyrazol-3-yl)amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-methylpropyl)-5-oxo-5-[(1-phenylpyrazol-3-yl)amino]pentanoic acid
PubChem CID658611
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name3-methyl-2-(2-methylpropyl)-5-oxo-5-[(1-phenylpyrazol-3-yl)amino]pentanoic acid
SMILESCC(C)CC(C(=O)O)C(C)CC(=O)Nc1ccn(-c2ccccc2)n1
InChIInChI=1S/C19H25N3O3/c1-13(2)11-16(19(24)25)14(3)12-18(23)20-17-9-10-22(21-17)15-7-5-4-6-8-15/h4-10,13-14,16H,11-12H2,1-3H3,(H,24,25)(H,20,21,23)
InChIKeyDFNZDMUCEFEEPF-UHFFFAOYSA-N
XLogP3.58
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylpropyl)-5-oxo-5-[(1-phenylpyrazol-3-yl)amino]pentanoic acid?
The IUPAC name of 3-methyl-2-(2-methylpropyl)-5-oxo-5-[(1-phenylpyrazol-3-yl)amino]pentanoic acid (CID 658611) is 3-methyl-2-(2-methylpropyl)-5-oxo-5-[(1-phenylpyrazol-3-yl)amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-(2-methylpropyl)-5-oxo-5-[(1-phenylpyrazol-3-yl)amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-(2-methylpropyl)-5-oxo-5-[(1-phenylpyrazol-3-yl)amino]pentanoic acid is CC(C)CC(C(=O)O)C(C)CC(=O)Nc1ccn(-c2ccccc2)n1.
What is the InChIKey of 3-methyl-2-(2-methylpropyl)-5-oxo-5-[(1-phenylpyrazol-3-yl)amino]pentanoic acid?
The InChIKey is DFNZDMUCEFEEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13(2)11-16(19(24)25)14(3)12-18(23)20-17-9-10-22(21-17)15-7-5-4-6-8-15/h4-10,13-14,16H,11-12H2,1-3H3,(H,24,25)(H,20,21,23).
What are the key properties of 3-methyl-2-(2-methylpropyl)-5-oxo-5-[(1-phenylpyrazol-3-yl)amino]pentanoic acid?
3-methyl-2-(2-methylpropyl)-5-oxo-5-[(1-phenylpyrazol-3-yl)amino]pentanoic acid has a molecular weight of 343.43 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylpropyl)-5-oxo-5-[(1-phenylpyrazol-3-yl)amino]pentanoic acid is sourced from PubChem (CID 658611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).