4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium

C19H19Cl2N2+ — CID 156678868

IUPAC4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium
SMILESCCCCc1c(Cl)n(-c2ccccc2)[n+](-c2ccccc2)c1Cl
InChIInChI=1S/C19H19Cl2N2/c1-2-3-14-17-18(20)22(15-10-6-4-7-11-15)23(19(17)21)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3/q+1
InChIKeyGSBVEWUHMCPDME-UHFFFAOYSA-N
MW346.28 g/mol
LogP5.40
Rot. Bonds5

About 4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium

4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium (PubChem CID 156678868) has the molecular formula C19H19Cl2N2+ and a molecular weight of 346.28 g/mol. Its IUPAC name is 4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium.

Molecular Properties

Compound Name4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium
PubChem CID156678868
Molecular FormulaC19H19Cl2N2+
Molecular Weight346.28 g/mol
Exact Mass345.09
IUPAC Name4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium
SMILESCCCCc1c(Cl)n(-c2ccccc2)[n+](-c2ccccc2)c1Cl
InChIInChI=1S/C19H19Cl2N2/c1-2-3-14-17-18(20)22(15-10-6-4-7-11-15)23(19(17)21)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3/q+1
InChIKeyGSBVEWUHMCPDME-UHFFFAOYSA-N
XLogP5.40
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.28
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-butyl-2,3-diphenyltetrazol-2-ium
CID 2916216
3-butyl-4-chloro-1-phenylquinolin-2-one
CID 139216420
9,10-dibutylanthracene
CID 605822
5-hexyl-2,3-diphenyltetrazol-2-ium chloride
CID 15115086
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
3-pentyl-1-phenylpyrrole
CID 177458956
9-butylacridine
CID 606127
2-butyl-3-methylphenol
CID 174788119
9-butyl-10-methylanthracene
CID 22754688
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
2-butyl-3-chloroaniline
CID 14012386
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propan-1-ol
CID 170887531

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium?
The IUPAC name of 4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium (CID 156678868) is 4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium.
What is the SMILES notation for 4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium?
The canonical SMILES for 4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium is CCCCc1c(Cl)n(-c2ccccc2)[n+](-c2ccccc2)c1Cl.
What is the InChIKey of 4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium?
The InChIKey is GSBVEWUHMCPDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N2/c1-2-3-14-17-18(20)22(15-10-6-4-7-11-15)23(19(17)21)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3/q+1.
What are the key properties of 4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium?
4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium has a molecular weight of 346.28 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,5-dichloro-1,2-diphenylpyrazol-2-ium is sourced from PubChem (CID 156678868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).