benzyl-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-(2-hydroxyethyl)azanium

C19H21ClN3O+ — CID 6966383

IUPACbenzyl-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-(2-hydroxyethyl)azanium
SMILESOCC[NH+](Cc1ccccc1)Cc1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O/c20-18-8-6-16(7-9-18)19-17(12-21-22-19)14-23(10-11-24)13-15-4-2-1-3-5-15/h1-9,12,24H,10-11,13-14H2,(H,21,22)/p+1
InChIKeyMWADOJQMIHBBTD-UHFFFAOYSA-O
MW342.85 g/mol
LogP2.31
Rot. Bonds7

About benzyl-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-(2-hydroxyethyl)azanium

benzyl-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-(2-hydroxyethyl)azanium (PubChem CID 6966383) has the molecular formula C19H21ClN3O+ and a molecular weight of 342.85 g/mol. Its IUPAC name is benzyl-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Namebenzyl-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-(2-hydroxyethyl)azanium
PubChem CID6966383
Molecular FormulaC19H21ClN3O+
Molecular Weight342.85 g/mol
Exact Mass342.14
IUPAC Namebenzyl-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-(2-hydroxyethyl)azanium
SMILESOCC[NH+](Cc1ccccc1)Cc1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O/c20-18-8-6-16(7-9-18)19-17(12-21-22-19)14-23(10-11-24)13-15-4-2-1-3-5-15/h1-9,12,24H,10-11,13-14H2,(H,21,22)/p+1
InChIKeyMWADOJQMIHBBTD-UHFFFAOYSA-O
XLogP2.31
TPSA53.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-(2-hydroxyethyl)azanium?
The IUPAC name of benzyl-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-(2-hydroxyethyl)azanium (CID 6966383) is benzyl-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-(2-hydroxyethyl)azanium.
What is the SMILES notation for benzyl-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-(2-hydroxyethyl)azanium?
The canonical SMILES for benzyl-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-(2-hydroxyethyl)azanium is OCC[NH+](Cc1ccccc1)Cc1cn[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of benzyl-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-(2-hydroxyethyl)azanium?
The InChIKey is MWADOJQMIHBBTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20ClN3O/c20-18-8-6-16(7-9-18)19-17(12-21-22-19)14-23(10-11-24)13-15-4-2-1-3-5-15/h1-9,12,24H,10-11,13-14H2,(H,21,22)/p+1.
What are the key properties of benzyl-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-(2-hydroxyethyl)azanium?
benzyl-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-(2-hydroxyethyl)azanium has a molecular weight of 342.85 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-(2-hydroxyethyl)azanium is sourced from PubChem (CID 6966383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).