4-amino-1-(1-amino-1-oxobutan-2-yl)pyrazole-3-carboxylic acid

C8H12N4O3 — CID 107344037

IUPAC4-amino-1-(1-amino-1-oxobutan-2-yl)pyrazole-3-carboxylic acid
SMILESCCC(C(N)=O)n1cc(N)c(C(=O)O)n1
InChIInChI=1S/C8H12N4O3/c1-2-5(7(10)13)12-3-4(9)6(11-12)8(14)15/h3,5H,2,9H2,1H3,(H2,10,13)(H,14,15)
InChIKeyXIHXVZCCSFADBL-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.40
Rot. Bonds4

About 4-amino-1-(1-amino-1-oxobutan-2-yl)pyrazole-3-carboxylic acid

4-amino-1-(1-amino-1-oxobutan-2-yl)pyrazole-3-carboxylic acid (PubChem CID 107344037) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 4-amino-1-(1-amino-1-oxobutan-2-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-(1-amino-1-oxobutan-2-yl)pyrazole-3-carboxylic acid
PubChem CID107344037
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name4-amino-1-(1-amino-1-oxobutan-2-yl)pyrazole-3-carboxylic acid
SMILESCCC(C(N)=O)n1cc(N)c(C(=O)O)n1
InChIInChI=1S/C8H12N4O3/c1-2-5(7(10)13)12-3-4(9)6(11-12)8(14)15/h3,5H,2,9H2,1H3,(H2,10,13)(H,14,15)
InChIKeyXIHXVZCCSFADBL-UHFFFAOYSA-N
XLogP-0.40
TPSA124.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1-amino-1-oxobutan-2-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-(1-amino-1-oxobutan-2-yl)pyrazole-3-carboxylic acid (CID 107344037) is 4-amino-1-(1-amino-1-oxobutan-2-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-(1-amino-1-oxobutan-2-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-(1-amino-1-oxobutan-2-yl)pyrazole-3-carboxylic acid is CCC(C(N)=O)n1cc(N)c(C(=O)O)n1.
What is the InChIKey of 4-amino-1-(1-amino-1-oxobutan-2-yl)pyrazole-3-carboxylic acid?
The InChIKey is XIHXVZCCSFADBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-2-5(7(10)13)12-3-4(9)6(11-12)8(14)15/h3,5H,2,9H2,1H3,(H2,10,13)(H,14,15).
What are the key properties of 4-amino-1-(1-amino-1-oxobutan-2-yl)pyrazole-3-carboxylic acid?
4-amino-1-(1-amino-1-oxobutan-2-yl)pyrazole-3-carboxylic acid has a molecular weight of 212.21 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1-amino-1-oxobutan-2-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 107344037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).