3-chloro-1-phenylpyrazole

C9H7ClN2 — CID 601139

IUPAC3-chloro-1-phenylpyrazole
SMILESClc1ccn(-c2ccccc2)n1
InChIInChI=1S/C9H7ClN2/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H
InChIKeyHWFSRRHSZVBHFW-UHFFFAOYSA-N
MW178.62 g/mol
LogP2.53
Rot. Bonds1

About 3-chloro-1-phenylpyrazole

3-chloro-1-phenylpyrazole (PubChem CID 601139) has the molecular formula C9H7ClN2 and a molecular weight of 178.62 g/mol. Its IUPAC name is 3-chloro-1-phenylpyrazole.

Molecular Properties

Compound Name3-chloro-1-phenylpyrazole
PubChem CID601139
Molecular FormulaC9H7ClN2
Molecular Weight178.62 g/mol
Exact Mass178.03
IUPAC Name3-chloro-1-phenylpyrazole
SMILESClc1ccn(-c2ccccc2)n1
InChIInChI=1S/C9H7ClN2/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H
InChIKeyHWFSRRHSZVBHFW-UHFFFAOYSA-N
XLogP2.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-phenylpyrazole?
The IUPAC name of 3-chloro-1-phenylpyrazole (CID 601139) is 3-chloro-1-phenylpyrazole.
What is the SMILES notation for 3-chloro-1-phenylpyrazole?
The canonical SMILES for 3-chloro-1-phenylpyrazole is Clc1ccn(-c2ccccc2)n1.
What is the InChIKey of 3-chloro-1-phenylpyrazole?
The InChIKey is HWFSRRHSZVBHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 3-chloro-1-phenylpyrazole?
3-chloro-1-phenylpyrazole has a molecular weight of 178.62 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-phenylpyrazole is sourced from PubChem (CID 601139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).