4-amino-1-(3-amino-3-oxopropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C11H16N4O3 — CID 82592687

IUPAC4-amino-1-(3-amino-3-oxopropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESNC(=O)CCn1nc(C(=O)O)c2c1CCCC2N
InChIInChI=1S/C11H16N4O3/c12-6-2-1-3-7-9(6)10(11(17)18)14-15(7)5-4-8(13)16/h6H,1-5,12H2,(H2,13,16)(H,17,18)
InChIKeyIBNQBJSDSRPYRV-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.21
Rot. Bonds4

About 4-amino-1-(3-amino-3-oxopropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

4-amino-1-(3-amino-3-oxopropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 82592687) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-amino-1-(3-amino-3-oxopropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-(3-amino-3-oxopropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID82592687
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name4-amino-1-(3-amino-3-oxopropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESNC(=O)CCn1nc(C(=O)O)c2c1CCCC2N
InChIInChI=1S/C11H16N4O3/c12-6-2-1-3-7-9(6)10(11(17)18)14-15(7)5-4-8(13)16/h6H,1-5,12H2,(H2,13,16)(H,17,18)
InChIKeyIBNQBJSDSRPYRV-UHFFFAOYSA-N
XLogP-0.21
TPSA124.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-amino-3-oxopropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-(3-amino-3-oxopropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 82592687) is 4-amino-1-(3-amino-3-oxopropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-(3-amino-3-oxopropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-(3-amino-3-oxopropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is NC(=O)CCn1nc(C(=O)O)c2c1CCCC2N.
What is the InChIKey of 4-amino-1-(3-amino-3-oxopropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is IBNQBJSDSRPYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c12-6-2-1-3-7-9(6)10(11(17)18)14-15(7)5-4-8(13)16/h6H,1-5,12H2,(H2,13,16)(H,17,18).
What are the key properties of 4-amino-1-(3-amino-3-oxopropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
4-amino-1-(3-amino-3-oxopropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-amino-3-oxopropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 82592687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).