5-tert-butyl-3-(4-chlorophenyl)-1,4-dimethylpyrazole

C15H19ClN2 — CID 58157361

IUPAC5-tert-butyl-3-(4-chlorophenyl)-1,4-dimethylpyrazole
SMILESCc1c(-c2ccc(Cl)cc2)nn(C)c1C(C)(C)C
InChIInChI=1S/C15H19ClN2/c1-10-13(11-6-8-12(16)9-7-11)17-18(5)14(10)15(2,3)4/h6-9H,1-5H3
InChIKeyKHEZRVRATNYYHG-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.35
Rot. Bonds1

About 5-tert-butyl-3-(4-chlorophenyl)-1,4-dimethylpyrazole

5-tert-butyl-3-(4-chlorophenyl)-1,4-dimethylpyrazole (PubChem CID 58157361) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 5-tert-butyl-3-(4-chlorophenyl)-1,4-dimethylpyrazole.

Molecular Properties

Compound Name5-tert-butyl-3-(4-chlorophenyl)-1,4-dimethylpyrazole
PubChem CID58157361
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name5-tert-butyl-3-(4-chlorophenyl)-1,4-dimethylpyrazole
SMILESCc1c(-c2ccc(Cl)cc2)nn(C)c1C(C)(C)C
InChIInChI=1S/C15H19ClN2/c1-10-13(11-6-8-12(16)9-7-11)17-18(5)14(10)15(2,3)4/h6-9H,1-5H3
InChIKeyKHEZRVRATNYYHG-UHFFFAOYSA-N
XLogP4.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(4-chlorophenyl)-1,4-dimethylpyrazole?
The IUPAC name of 5-tert-butyl-3-(4-chlorophenyl)-1,4-dimethylpyrazole (CID 58157361) is 5-tert-butyl-3-(4-chlorophenyl)-1,4-dimethylpyrazole.
What is the SMILES notation for 5-tert-butyl-3-(4-chlorophenyl)-1,4-dimethylpyrazole?
The canonical SMILES for 5-tert-butyl-3-(4-chlorophenyl)-1,4-dimethylpyrazole is Cc1c(-c2ccc(Cl)cc2)nn(C)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-3-(4-chlorophenyl)-1,4-dimethylpyrazole?
The InChIKey is KHEZRVRATNYYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-10-13(11-6-8-12(16)9-7-11)17-18(5)14(10)15(2,3)4/h6-9H,1-5H3.
What are the key properties of 5-tert-butyl-3-(4-chlorophenyl)-1,4-dimethylpyrazole?
5-tert-butyl-3-(4-chlorophenyl)-1,4-dimethylpyrazole has a molecular weight of 262.78 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(4-chlorophenyl)-1,4-dimethylpyrazole is sourced from PubChem (CID 58157361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).