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

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Related Compounds

1-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]phenyl]-3,5-dimethylpyrazole
CID 167447587
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-pentafluoro-λ6-sulfane
CID 177419478
N-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
CID 114060887
1-[4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-3,5-dimethylpyrazole
CID 161390524
1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 110918505
2-amino-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]pentanamide;hydrochloride
CID 119305736
1-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-3-(trifluoromethyl)pyrazole
CID 177142069
2-chloro-5-(3,5-dimethylpyrazol-1-yl)aniline
CID 82512795
CID 176921345
CID 176921345
1-(cyclobutylmethyl)-2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111083856
ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50884704
4-chloro-N-[[2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-1,3,5-triazin-2-amine
CID 177165312

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).