1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole

C19H19ClN2 — CID 71661394

IUPAC1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole
SMILESCC(C)(C)n1nc(-c2ccccc2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2/c1-19(2,3)22-18(15-9-11-16(20)12-10-15)13-17(21-22)14-7-5-4-6-8-14/h4-13H,1-3H3
InChIKeyZTZAUXFRCJILAX-UHFFFAOYSA-N
MW310.83 g/mol
LogP5.63
Rot. Bonds2

About 1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole

1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole (PubChem CID 71661394) has the molecular formula C19H19ClN2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole
PubChem CID71661394
Molecular FormulaC19H19ClN2
Molecular Weight310.83 g/mol
Exact Mass310.12
IUPAC Name1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole
SMILESCC(C)(C)n1nc(-c2ccccc2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2/c1-19(2,3)22-18(15-9-11-16(20)12-10-15)13-17(21-22)14-7-5-4-6-8-14/h4-13H,1-3H3
InChIKeyZTZAUXFRCJILAX-UHFFFAOYSA-N
XLogP5.63
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.83
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole?
The IUPAC name of 1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole (CID 71661394) is 1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole.
What is the SMILES notation for 1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole?
The canonical SMILES for 1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole is CC(C)(C)n1nc(-c2ccccc2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole?
The InChIKey is ZTZAUXFRCJILAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2/c1-19(2,3)22-18(15-9-11-16(20)12-10-15)13-17(21-22)14-7-5-4-6-8-14/h4-13H,1-3H3.
What are the key properties of 1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole?
1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole has a molecular weight of 310.83 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(4-chlorophenyl)-3-phenylpyrazole is sourced from PubChem (CID 71661394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).