1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole

C17H22F2N2O — CID 176922029

IUPAC1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole
SMILESCCCCc1ccc(-n2nc(C)cc2C)cc1OC(C)(F)F
InChIInChI=1S/C17H22F2N2O/c1-5-6-7-14-8-9-15(11-16(14)22-17(4,18)19)21-13(3)10-12(2)20-21/h8-11H,5-7H2,1-4H3
InChIKeyNWNAKFAPIPFXOV-UHFFFAOYSA-N
MW308.37 g/mol
LogP4.82
Rot. Bonds6

About 1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole

1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole (PubChem CID 176922029) has the molecular formula C17H22F2N2O and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole
PubChem CID176922029
Molecular FormulaC17H22F2N2O
Molecular Weight308.37 g/mol
Exact Mass308.17
IUPAC Name1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole
SMILESCCCCc1ccc(-n2nc(C)cc2C)cc1OC(C)(F)F
InChIInChI=1S/C17H22F2N2O/c1-5-6-7-14-8-9-15(11-16(14)22-17(4,18)19)21-13(3)10-12(2)20-21/h8-11H,5-7H2,1-4H3
InChIKeyNWNAKFAPIPFXOV-UHFFFAOYSA-N
XLogP4.82
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole (CID 176922029) is 1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole is CCCCc1ccc(-n2nc(C)cc2C)cc1OC(C)(F)F.
What is the InChIKey of 1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole?
The InChIKey is NWNAKFAPIPFXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O/c1-5-6-7-14-8-9-15(11-16(14)22-17(4,18)19)21-13(3)10-12(2)20-21/h8-11H,5-7H2,1-4H3.
What are the key properties of 1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole?
1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole has a molecular weight of 308.37 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-butyl-3-(1,1-difluoroethoxy)phenyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 176922029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).