2-(2-pyrrolidin-1-ylethyl)-1H-indazol-2-ium-5-amine

C13H19N4+ — CID 22036631

IUPAC2-(2-pyrrolidin-1-ylethyl)-1H-indazol-2-ium-5-amine
SMILESNc1ccc2[nH][n+](CCN3CCCC3)cc2c1
InChIInChI=1S/C13H18N4/c14-12-3-4-13-11(9-12)10-17(15-13)8-7-16-5-1-2-6-16/h3-4,9-10H,1-2,5-8,14H2/p+1
InChIKeyQQNONCIJZIGEPV-UHFFFAOYSA-O
MW231.32 g/mol
LogP1.13
Rot. Bonds3

About 2-(2-pyrrolidin-1-ylethyl)-1H-indazol-2-ium-5-amine

2-(2-pyrrolidin-1-ylethyl)-1H-indazol-2-ium-5-amine (PubChem CID 22036631) has the molecular formula C13H19N4+ and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylethyl)-1H-indazol-2-ium-5-amine.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylethyl)-1H-indazol-2-ium-5-amine
PubChem CID22036631
Molecular FormulaC13H19N4+
Molecular Weight231.32 g/mol
Exact Mass231.16
IUPAC Name2-(2-pyrrolidin-1-ylethyl)-1H-indazol-2-ium-5-amine
SMILESNc1ccc2[nH][n+](CCN3CCCC3)cc2c1
InChIInChI=1S/C13H18N4/c14-12-3-4-13-11(9-12)10-17(15-13)8-7-16-5-1-2-6-16/h3-4,9-10H,1-2,5-8,14H2/p+1
InChIKeyQQNONCIJZIGEPV-UHFFFAOYSA-O
XLogP1.13
TPSA48.93 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-1H-indazol-2-ium-5-amine?
The IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-1H-indazol-2-ium-5-amine (CID 22036631) is 2-(2-pyrrolidin-1-ylethyl)-1H-indazol-2-ium-5-amine.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylethyl)-1H-indazol-2-ium-5-amine?
The canonical SMILES for 2-(2-pyrrolidin-1-ylethyl)-1H-indazol-2-ium-5-amine is Nc1ccc2[nH][n+](CCN3CCCC3)cc2c1.
What is the InChIKey of 2-(2-pyrrolidin-1-ylethyl)-1H-indazol-2-ium-5-amine?
The InChIKey is QQNONCIJZIGEPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N4/c14-12-3-4-13-11(9-12)10-17(15-13)8-7-16-5-1-2-6-16/h3-4,9-10H,1-2,5-8,14H2/p+1.
What are the key properties of 2-(2-pyrrolidin-1-ylethyl)-1H-indazol-2-ium-5-amine?
2-(2-pyrrolidin-1-ylethyl)-1H-indazol-2-ium-5-amine has a molecular weight of 231.32 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-1-ylethyl)-1H-indazol-2-ium-5-amine is sourced from PubChem (CID 22036631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).