5-[3-(1,1-difluoropropyl)phenyl]-3-methyl-1-phenylpyrazole

C19H18F2N2 — CID 130286022

IUPAC5-[3-(1,1-difluoropropyl)phenyl]-3-methyl-1-phenylpyrazole
SMILESCCC(F)(F)c1cccc(-c2cc(C)nn2-c2ccccc2)c1
InChIInChI=1S/C19H18F2N2/c1-3-19(20,21)16-9-7-8-15(13-16)18-12-14(2)22-23(18)17-10-5-4-6-11-17/h4-13H,3H2,1-2H3
InChIKeyZHWAKOFGMYJUJH-UHFFFAOYSA-N
MW312.36 g/mol
LogP5.35
Rot. Bonds4

About 5-[3-(1,1-difluoropropyl)phenyl]-3-methyl-1-phenylpyrazole

5-[3-(1,1-difluoropropyl)phenyl]-3-methyl-1-phenylpyrazole (PubChem CID 130286022) has the molecular formula C19H18F2N2 and a molecular weight of 312.36 g/mol. Its IUPAC name is 5-[3-(1,1-difluoropropyl)phenyl]-3-methyl-1-phenylpyrazole.

Molecular Properties

Compound Name5-[3-(1,1-difluoropropyl)phenyl]-3-methyl-1-phenylpyrazole
PubChem CID130286022
Molecular FormulaC19H18F2N2
Molecular Weight312.36 g/mol
Exact Mass312.14
IUPAC Name5-[3-(1,1-difluoropropyl)phenyl]-3-methyl-1-phenylpyrazole
SMILESCCC(F)(F)c1cccc(-c2cc(C)nn2-c2ccccc2)c1
InChIInChI=1S/C19H18F2N2/c1-3-19(20,21)16-9-7-8-15(13-16)18-12-14(2)22-23(18)17-10-5-4-6-11-17/h4-13H,3H2,1-2H3
InChIKeyZHWAKOFGMYJUJH-UHFFFAOYSA-N
XLogP5.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.36
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,1-difluoropropyl)phenyl]-3-methyl-1-phenylpyrazole?
The IUPAC name of 5-[3-(1,1-difluoropropyl)phenyl]-3-methyl-1-phenylpyrazole (CID 130286022) is 5-[3-(1,1-difluoropropyl)phenyl]-3-methyl-1-phenylpyrazole.
What is the SMILES notation for 5-[3-(1,1-difluoropropyl)phenyl]-3-methyl-1-phenylpyrazole?
The canonical SMILES for 5-[3-(1,1-difluoropropyl)phenyl]-3-methyl-1-phenylpyrazole is CCC(F)(F)c1cccc(-c2cc(C)nn2-c2ccccc2)c1.
What is the InChIKey of 5-[3-(1,1-difluoropropyl)phenyl]-3-methyl-1-phenylpyrazole?
The InChIKey is ZHWAKOFGMYJUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2/c1-3-19(20,21)16-9-7-8-15(13-16)18-12-14(2)22-23(18)17-10-5-4-6-11-17/h4-13H,3H2,1-2H3.
What are the key properties of 5-[3-(1,1-difluoropropyl)phenyl]-3-methyl-1-phenylpyrazole?
5-[3-(1,1-difluoropropyl)phenyl]-3-methyl-1-phenylpyrazole has a molecular weight of 312.36 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,1-difluoropropyl)phenyl]-3-methyl-1-phenylpyrazole is sourced from PubChem (CID 130286022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).