4-(4-tert-butylphenyl)-3-(difluoromethyl)-5-fluoro-1-phenylpyrazole

C20H19F3N2 — CID 169097232

IUPAC4-(4-tert-butylphenyl)-3-(difluoromethyl)-5-fluoro-1-phenylpyrazole
SMILESCC(C)(C)c1ccc(-c2c(C(F)F)nn(-c3ccccc3)c2F)cc1
InChIInChI=1S/C20H19F3N2/c1-20(2,3)14-11-9-13(10-12-14)16-17(18(21)22)24-25(19(16)23)15-7-5-4-6-8-15/h4-12,18H,1-3H3
InChIKeyMHHNYDKCNXPDMY-UHFFFAOYSA-N
MW344.38 g/mol
LogP5.91
Rot. Bonds3

About 4-(4-tert-butylphenyl)-3-(difluoromethyl)-5-fluoro-1-phenylpyrazole

4-(4-tert-butylphenyl)-3-(difluoromethyl)-5-fluoro-1-phenylpyrazole (PubChem CID 169097232) has the molecular formula C20H19F3N2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-3-(difluoromethyl)-5-fluoro-1-phenylpyrazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-3-(difluoromethyl)-5-fluoro-1-phenylpyrazole
PubChem CID169097232
Molecular FormulaC20H19F3N2
Molecular Weight344.38 g/mol
Exact Mass344.15
IUPAC Name4-(4-tert-butylphenyl)-3-(difluoromethyl)-5-fluoro-1-phenylpyrazole
SMILESCC(C)(C)c1ccc(-c2c(C(F)F)nn(-c3ccccc3)c2F)cc1
InChIInChI=1S/C20H19F3N2/c1-20(2,3)14-11-9-13(10-12-14)16-17(18(21)22)24-25(19(16)23)15-7-5-4-6-8-15/h4-12,18H,1-3H3
InChIKeyMHHNYDKCNXPDMY-UHFFFAOYSA-N
XLogP5.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.38
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-3-(difluoromethyl)-5-fluoro-1-phenylpyrazole?
The IUPAC name of 4-(4-tert-butylphenyl)-3-(difluoromethyl)-5-fluoro-1-phenylpyrazole (CID 169097232) is 4-(4-tert-butylphenyl)-3-(difluoromethyl)-5-fluoro-1-phenylpyrazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)-3-(difluoromethyl)-5-fluoro-1-phenylpyrazole?
The canonical SMILES for 4-(4-tert-butylphenyl)-3-(difluoromethyl)-5-fluoro-1-phenylpyrazole is CC(C)(C)c1ccc(-c2c(C(F)F)nn(-c3ccccc3)c2F)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-3-(difluoromethyl)-5-fluoro-1-phenylpyrazole?
The InChIKey is MHHNYDKCNXPDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2/c1-20(2,3)14-11-9-13(10-12-14)16-17(18(21)22)24-25(19(16)23)15-7-5-4-6-8-15/h4-12,18H,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-3-(difluoromethyl)-5-fluoro-1-phenylpyrazole?
4-(4-tert-butylphenyl)-3-(difluoromethyl)-5-fluoro-1-phenylpyrazole has a molecular weight of 344.38 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-3-(difluoromethyl)-5-fluoro-1-phenylpyrazole is sourced from PubChem (CID 169097232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).