4-chloro-5-phenyl-1H-pyrazole

C9H7ClN2 — CID 14245089

IUPAC4-chloro-5-phenyl-1H-pyrazole
SMILESClc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C9H7ClN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12)
InChIKeyIOUPHQSPQSPNIO-UHFFFAOYSA-N
MW178.62 g/mol
LogP2.73
Rot. Bonds1

About 4-chloro-5-phenyl-1H-pyrazole

4-chloro-5-phenyl-1H-pyrazole (PubChem CID 14245089) has the molecular formula C9H7ClN2 and a molecular weight of 178.62 g/mol. Its IUPAC name is 4-chloro-5-phenyl-1H-pyrazole.

Molecular Properties

Compound Name4-chloro-5-phenyl-1H-pyrazole
PubChem CID14245089
Molecular FormulaC9H7ClN2
Molecular Weight178.62 g/mol
Exact Mass178.03
IUPAC Name4-chloro-5-phenyl-1H-pyrazole
SMILESClc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C9H7ClN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12)
InChIKeyIOUPHQSPQSPNIO-UHFFFAOYSA-N
XLogP2.73
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-phenyl-1H-pyrazole?
The IUPAC name of 4-chloro-5-phenyl-1H-pyrazole (CID 14245089) is 4-chloro-5-phenyl-1H-pyrazole.
What is the SMILES notation for 4-chloro-5-phenyl-1H-pyrazole?
The canonical SMILES for 4-chloro-5-phenyl-1H-pyrazole is Clc1cn[nH]c1-c1ccccc1.
What is the InChIKey of 4-chloro-5-phenyl-1H-pyrazole?
The InChIKey is IOUPHQSPQSPNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12).
What are the key properties of 4-chloro-5-phenyl-1H-pyrazole?
4-chloro-5-phenyl-1H-pyrazole has a molecular weight of 178.62 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-phenyl-1H-pyrazole is sourced from PubChem (CID 14245089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).