3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium

C19H21N4O2+ — CID 78673828

IUPAC3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium
SMILES[NH3+]CCCOc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccccc1
InChIInChI=1S/C19H20N4O2/c20-9-4-10-25-18-11-14(15-12-21-22-13-15)7-8-17(18)19(24)23-16-5-2-1-3-6-16/h1-3,5-8,11-13H,4,9-10,20H2,(H,21,22)(H,23,24)/p+1
InChIKeyKLMWPYHIMXLJIE-UHFFFAOYSA-O
MW337.40 g/mol
LogP2.34
Rot. Bonds7

About 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium

3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium (PubChem CID 78673828) has the molecular formula C19H21N4O2+ and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium.

Molecular Properties

Compound Name3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium
PubChem CID78673828
Molecular FormulaC19H21N4O2+
Molecular Weight337.40 g/mol
Exact Mass337.17
IUPAC Name3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium
SMILES[NH3+]CCCOc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccccc1
InChIInChI=1S/C19H20N4O2/c20-9-4-10-25-18-11-14(15-12-21-22-13-15)7-8-17(18)19(24)23-16-5-2-1-3-6-16/h1-3,5-8,11-13H,4,9-10,20H2,(H,21,22)(H,23,24)/p+1
InChIKeyKLMWPYHIMXLJIE-UHFFFAOYSA-O
XLogP2.34
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium?
The IUPAC name of 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium (CID 78673828) is 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium.
What is the SMILES notation for 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium?
The canonical SMILES for 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium is [NH3+]CCCOc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccccc1.
What is the InChIKey of 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium?
The InChIKey is KLMWPYHIMXLJIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O2/c20-9-4-10-25-18-11-14(15-12-21-22-13-15)7-8-17(18)19(24)23-16-5-2-1-3-6-16/h1-3,5-8,11-13H,4,9-10,20H2,(H,21,22)(H,23,24)/p+1.
What are the key properties of 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium?
3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium has a molecular weight of 337.40 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium is sourced from PubChem (CID 78673828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).