4-[(1,3-dimethylpyrazol-4-yl)methylamino]-4-oxobutanoic acid

C10H15N3O3 — CID 841483

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
SMILESCc1nn(C)cc1CNC(=O)CCC(=O)O
InChIInChI=1S/C10H15N3O3/c1-7-8(6-13(2)12-7)5-11-9(14)3-4-10(15)16/h6H,3-5H2,1-2H3,(H,11,14)(H,15,16)
InChIKeyLVVBDRJETCPMPQ-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.21
Rot. Bonds5

About 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-4-oxobutanoic acid

4-[(1,3-dimethylpyrazol-4-yl)methylamino]-4-oxobutanoic acid (PubChem CID 841483) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
PubChem CID841483
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
SMILESCc1nn(C)cc1CNC(=O)CCC(=O)O
InChIInChI=1S/C10H15N3O3/c1-7-8(6-13(2)12-7)5-11-9(14)3-4-10(15)16/h6H,3-5H2,1-2H3,(H,11,14)(H,15,16)
InChIKeyLVVBDRJETCPMPQ-UHFFFAOYSA-N
XLogP0.21
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-4-oxobutanoic acid (CID 841483) is 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-4-oxobutanoic acid is Cc1nn(C)cc1CNC(=O)CCC(=O)O.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is LVVBDRJETCPMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-7-8(6-13(2)12-7)5-11-9(14)3-4-10(15)16/h6H,3-5H2,1-2H3,(H,11,14)(H,15,16).
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-4-oxobutanoic acid?
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 841483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).