3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole

C16H20F2N2O — CID 58044442

IUPAC3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole
SMILESCn1nc(COC(F)(F)C(C)(C)C)cc1-c1ccccc1
InChIInChI=1S/C16H20F2N2O/c1-15(2,3)16(17,18)21-11-13-10-14(20(4)19-13)12-8-6-5-7-9-12/h5-10H,11H2,1-4H3
InChIKeySFGWCQZSMXZJKF-UHFFFAOYSA-N
MW294.34 g/mol
LogP4.24
Rot. Bonds4

About 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole

3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole (PubChem CID 58044442) has the molecular formula C16H20F2N2O and a molecular weight of 294.34 g/mol. Its IUPAC name is 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole.

Molecular Properties

Compound Name3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole
PubChem CID58044442
Molecular FormulaC16H20F2N2O
Molecular Weight294.34 g/mol
Exact Mass294.15
IUPAC Name3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole
SMILESCn1nc(COC(F)(F)C(C)(C)C)cc1-c1ccccc1
InChIInChI=1S/C16H20F2N2O/c1-15(2,3)16(17,18)21-11-13-10-14(20(4)19-13)12-8-6-5-7-9-12/h5-10H,11H2,1-4H3
InChIKeySFGWCQZSMXZJKF-UHFFFAOYSA-N
XLogP4.24
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole?
The IUPAC name of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole (CID 58044442) is 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole.
What is the SMILES notation for 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole?
The canonical SMILES for 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole is Cn1nc(COC(F)(F)C(C)(C)C)cc1-c1ccccc1.
What is the InChIKey of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole?
The InChIKey is SFGWCQZSMXZJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O/c1-15(2,3)16(17,18)21-11-13-10-14(20(4)19-13)12-8-6-5-7-9-12/h5-10H,11H2,1-4H3.
What are the key properties of 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole?
3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole has a molecular weight of 294.34 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methyl-5-phenylpyrazole is sourced from PubChem (CID 58044442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).