4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid

C11H16N4O4 — CID 107344093

IUPAC4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESNc1cn(CC(=O)NC2CCOCC2)nc1C(=O)O
InChIInChI=1S/C11H16N4O4/c12-8-5-15(14-10(8)11(17)18)6-9(16)13-7-1-3-19-4-2-7/h5,7H,1-4,6,12H2,(H,13,16)(H,17,18)
InChIKeyKOJHKWYRWGUSIN-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.54
Rot. Bonds4

About 4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid

4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 107344093) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID107344093
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESNc1cn(CC(=O)NC2CCOCC2)nc1C(=O)O
InChIInChI=1S/C11H16N4O4/c12-8-5-15(14-10(8)11(17)18)6-9(16)13-7-1-3-19-4-2-7/h5,7H,1-4,6,12H2,(H,13,16)(H,17,18)
InChIKeyKOJHKWYRWGUSIN-UHFFFAOYSA-N
XLogP-0.54
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[2-(cyclopentylamino)-2-oxoethyl]pyrazole-3-carboxamide
CID 107345158
2-(4-aminopyrazol-1-yl)-N-(oxan-4-yl)acetamide
CID 43609571
2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735124
5-methyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 63099077
5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 63099079
2-[4-[(cyclopropylamino)methyl]triazol-1-yl]-N-(oxan-4-yl)acetamide
CID 66192627
4-amino-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid
CID 107344226
2-(4-formylimidazol-1-yl)-N-(oxan-4-yl)acetamide
CID 106716532
4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 107344223
2-(3-amino-1,2,4-triazol-1-yl)-N-cyclooctylacetamide
CID 54901941
4-amino-N-[2-(cyclopropylamino)-2-oxoethyl]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 65358130
2-(3-aminoazetidin-1-yl)-N-(oxan-4-yl)acetamide
CID 63760722

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid (CID 107344093) is 4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid is Nc1cn(CC(=O)NC2CCOCC2)nc1C(=O)O.
What is the InChIKey of 4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is KOJHKWYRWGUSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c12-8-5-15(14-10(8)11(17)18)6-9(16)13-7-1-3-19-4-2-7/h5,7H,1-4,6,12H2,(H,13,16)(H,17,18).
What are the key properties of 4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid?
4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of -0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 107344093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).