1-(4-chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole

C16H19ClF2N2O — CID 58044509

IUPAC1-(4-chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole
SMILESCc1cc(COC(F)(F)C(C)(C)C)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClF2N2O/c1-11-9-13(10-22-16(18,19)15(2,3)4)20-21(11)14-7-5-12(17)6-8-14/h5-9H,10H2,1-4H3
InChIKeyONQHQAWUOCBOEQ-UHFFFAOYSA-N
MW328.79 g/mol
LogP4.99
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole

1-(4-chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole (PubChem CID 58044509) has the molecular formula C16H19ClF2N2O and a molecular weight of 328.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole
PubChem CID58044509
Molecular FormulaC16H19ClF2N2O
Molecular Weight328.79 g/mol
Exact Mass328.12
IUPAC Name1-(4-chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole
SMILESCc1cc(COC(F)(F)C(C)(C)C)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClF2N2O/c1-11-9-13(10-22-16(18,19)15(2,3)4)20-21(11)14-7-5-12(17)6-8-14/h5-9H,10H2,1-4H3
InChIKeyONQHQAWUOCBOEQ-UHFFFAOYSA-N
XLogP4.99
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole?
The IUPAC name of 1-(4-chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole (CID 58044509) is 1-(4-chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole is Cc1cc(COC(F)(F)C(C)(C)C)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole?
The InChIKey is ONQHQAWUOCBOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N2O/c1-11-9-13(10-22-16(18,19)15(2,3)4)20-21(11)14-7-5-12(17)6-8-14/h5-9H,10H2,1-4H3.
What are the key properties of 1-(4-chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole?
1-(4-chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole has a molecular weight of 328.79 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-5-methylpyrazole is sourced from PubChem (CID 58044509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).