5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid

C10H17N3O4 — CID 10060324

IUPAC5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid
SMILESCCOC(Cn1nc(C(=O)O)cc1N)OCC
InChIInChI=1S/C10H17N3O4/c1-3-16-9(17-4-2)6-13-8(11)5-7(12-13)10(14)15/h5,9H,3-4,6,11H2,1-2H3,(H,14,15)
InChIKeyKBUDAIMLGBZQGL-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.56
Rot. Bonds7

About 5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid

5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid (PubChem CID 10060324) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is 5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid
PubChem CID10060324
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid
SMILESCCOC(Cn1nc(C(=O)O)cc1N)OCC
InChIInChI=1S/C10H17N3O4/c1-3-16-9(17-4-2)6-13-8(11)5-7(12-13)10(14)15/h5,9H,3-4,6,11H2,1-2H3,(H,14,15)
InChIKeyKBUDAIMLGBZQGL-UHFFFAOYSA-N
XLogP0.56
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid (CID 10060324) is 5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid is CCOC(Cn1nc(C(=O)O)cc1N)OCC.
What is the InChIKey of 5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid?
The InChIKey is KBUDAIMLGBZQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-3-16-9(17-4-2)6-13-8(11)5-7(12-13)10(14)15/h5,9H,3-4,6,11H2,1-2H3,(H,14,15).
What are the key properties of 5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid?
5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,2-diethoxyethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 10060324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).