5-(2,4,5-trichlorophenyl)-1H-pyrazole

C9H5Cl3N2 — CID 155970267

IUPAC5-(2,4,5-trichlorophenyl)-1H-pyrazole
SMILESClc1cc(Cl)c(-c2ccn[nH]2)cc1Cl
InChIInChI=1S/C9H5Cl3N2/c10-6-4-8(12)7(11)3-5(6)9-1-2-13-14-9/h1-4H,(H,13,14)
InChIKeySWSOKPIUTAMFDY-UHFFFAOYSA-N
MW247.51 g/mol
LogP4.04
Rot. Bonds1

About 5-(2,4,5-trichlorophenyl)-1H-pyrazole

5-(2,4,5-trichlorophenyl)-1H-pyrazole (PubChem CID 155970267) has the molecular formula C9H5Cl3N2 and a molecular weight of 247.51 g/mol. Its IUPAC name is 5-(2,4,5-trichlorophenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(2,4,5-trichlorophenyl)-1H-pyrazole
PubChem CID155970267
Molecular FormulaC9H5Cl3N2
Molecular Weight247.51 g/mol
Exact Mass245.95
IUPAC Name5-(2,4,5-trichlorophenyl)-1H-pyrazole
SMILESClc1cc(Cl)c(-c2ccn[nH]2)cc1Cl
InChIInChI=1S/C9H5Cl3N2/c10-6-4-8(12)7(11)3-5(6)9-1-2-13-14-9/h1-4H,(H,13,14)
InChIKeySWSOKPIUTAMFDY-UHFFFAOYSA-N
XLogP4.04
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4,5-trichlorophenyl)-1H-pyrazole?
The IUPAC name of 5-(2,4,5-trichlorophenyl)-1H-pyrazole (CID 155970267) is 5-(2,4,5-trichlorophenyl)-1H-pyrazole.
What is the SMILES notation for 5-(2,4,5-trichlorophenyl)-1H-pyrazole?
The canonical SMILES for 5-(2,4,5-trichlorophenyl)-1H-pyrazole is Clc1cc(Cl)c(-c2ccn[nH]2)cc1Cl.
What is the InChIKey of 5-(2,4,5-trichlorophenyl)-1H-pyrazole?
The InChIKey is SWSOKPIUTAMFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3N2/c10-6-4-8(12)7(11)3-5(6)9-1-2-13-14-9/h1-4H,(H,13,14).
What are the key properties of 5-(2,4,5-trichlorophenyl)-1H-pyrazole?
5-(2,4,5-trichlorophenyl)-1H-pyrazole has a molecular weight of 247.51 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,5-trichlorophenyl)-1H-pyrazole is sourced from PubChem (CID 155970267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).