5-[carboxy-(1,3-dimethylpyrazol-4-yl)amino]-2-methylidenepentanoic acid

C12H17N3O4 — CID 67206363

IUPAC5-[carboxy-(1,3-dimethylpyrazol-4-yl)amino]-2-methylidenepentanoic acid
SMILESC=C(CCCN(C(=O)O)c1cn(C)nc1C)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-8(11(16)17)5-4-6-15(12(18)19)10-7-14(3)13-9(10)2/h7H,1,4-6H2,2-3H3,(H,16,17)(H,18,19)
InChIKeyGPAQPCNCAWZQQS-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.63
Rot. Bonds6

About 5-[carboxy-(1,3-dimethylpyrazol-4-yl)amino]-2-methylidenepentanoic acid

5-[carboxy-(1,3-dimethylpyrazol-4-yl)amino]-2-methylidenepentanoic acid (PubChem CID 67206363) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 5-[carboxy-(1,3-dimethylpyrazol-4-yl)amino]-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-[carboxy-(1,3-dimethylpyrazol-4-yl)amino]-2-methylidenepentanoic acid
PubChem CID67206363
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name5-[carboxy-(1,3-dimethylpyrazol-4-yl)amino]-2-methylidenepentanoic acid
SMILESC=C(CCCN(C(=O)O)c1cn(C)nc1C)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-8(11(16)17)5-4-6-15(12(18)19)10-7-14(3)13-9(10)2/h7H,1,4-6H2,2-3H3,(H,16,17)(H,18,19)
InChIKeyGPAQPCNCAWZQQS-UHFFFAOYSA-N
XLogP1.63
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[carboxy-(1,3-dimethylpyrazol-4-yl)amino]-2-methylidenepentanoic acid?
The IUPAC name of 5-[carboxy-(1,3-dimethylpyrazol-4-yl)amino]-2-methylidenepentanoic acid (CID 67206363) is 5-[carboxy-(1,3-dimethylpyrazol-4-yl)amino]-2-methylidenepentanoic acid.
What is the SMILES notation for 5-[carboxy-(1,3-dimethylpyrazol-4-yl)amino]-2-methylidenepentanoic acid?
The canonical SMILES for 5-[carboxy-(1,3-dimethylpyrazol-4-yl)amino]-2-methylidenepentanoic acid is C=C(CCCN(C(=O)O)c1cn(C)nc1C)C(=O)O.
What is the InChIKey of 5-[carboxy-(1,3-dimethylpyrazol-4-yl)amino]-2-methylidenepentanoic acid?
The InChIKey is GPAQPCNCAWZQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(11(16)17)5-4-6-15(12(18)19)10-7-14(3)13-9(10)2/h7H,1,4-6H2,2-3H3,(H,16,17)(H,18,19).
What are the key properties of 5-[carboxy-(1,3-dimethylpyrazol-4-yl)amino]-2-methylidenepentanoic acid?
5-[carboxy-(1,3-dimethylpyrazol-4-yl)amino]-2-methylidenepentanoic acid has a molecular weight of 267.29 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[carboxy-(1,3-dimethylpyrazol-4-yl)amino]-2-methylidenepentanoic acid is sourced from PubChem (CID 67206363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).