2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid

C13H22N4O3 — CID 115991321

IUPAC2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)NCc1cn(C)nc1C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-5-6-13(3,11(18)19)15-12(20)14-7-10-8-17(4)16-9(10)2/h8H,5-7H2,1-4H3,(H,18,19)(H2,14,15,20)
InChIKeyKUVGELHSFBVWLB-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.17
Rot. Bonds6

About 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid

2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid (PubChem CID 115991321) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid
PubChem CID115991321
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)NCc1cn(C)nc1C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-5-6-13(3,11(18)19)15-12(20)14-7-10-8-17(4)16-9(10)2/h8H,5-7H2,1-4H3,(H,18,19)(H2,14,15,20)
InChIKeyKUVGELHSFBVWLB-UHFFFAOYSA-N
XLogP1.17
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid (CID 115991321) is 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid is CCCC(C)(NC(=O)NCc1cn(C)nc1C)C(=O)O.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid?
The InChIKey is KUVGELHSFBVWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-5-6-13(3,11(18)19)15-12(20)14-7-10-8-17(4)16-9(10)2/h8H,5-7H2,1-4H3,(H,18,19)(H2,14,15,20).
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid?
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 115991321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).