1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole

C13H14F2N2O — CID 75454665

IUPAC1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole
SMILESCCOc1cc(C(F)F)nn1Cc1ccccc1
InChIInChI=1S/C13H14F2N2O/c1-2-18-12-8-11(13(14)15)16-17(12)9-10-6-4-3-5-7-10/h3-8,13H,2,9H2,1H3
InChIKeyNVKOZXZANCLTFP-UHFFFAOYSA-N
MW252.26 g/mol
LogP3.27
Rot. Bonds5

About 1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole

1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole (PubChem CID 75454665) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole.

Molecular Properties

Compound Name1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole
PubChem CID75454665
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole
SMILESCCOc1cc(C(F)F)nn1Cc1ccccc1
InChIInChI=1S/C13H14F2N2O/c1-2-18-12-8-11(13(14)15)16-17(12)9-10-6-4-3-5-7-10/h3-8,13H,2,9H2,1H3
InChIKeyNVKOZXZANCLTFP-UHFFFAOYSA-N
XLogP3.27
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-{5-[(2,5-difluorobenzyl)oxy]-1-(3,3-dimethylbutyl)-1H-pyrazol-3-yl}-N-methylmethanamine
CID 56601150
3-(1-benzyl-5-phenylpyrazol-3-yl)oxy-N,N-dimethylpropan-1-amine
CID 9905772
3-(1,5-diphenylpyrazol-3-yl)oxy-N,N-dimethylpropan-1-amine
CID 10314006
US11576897, Example 20
CID 56600157
US10183913, Example 31
CID 56600545
US10183913, Example 33
CID 56600546
US10183913, Example 144
CID 56600955
US10183913, Example 147
CID 56600958
US10183913, Example 269
CID 56601153
US10183913, Example 315
CID 56601348
US10183913, Example 258
CID 56601749
US10183913, Example 447
CID 56601947

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole?
The IUPAC name of 1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole (CID 75454665) is 1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole.
What is the SMILES notation for 1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole?
The canonical SMILES for 1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole is CCOc1cc(C(F)F)nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole?
The InChIKey is NVKOZXZANCLTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-2-18-12-8-11(13(14)15)16-17(12)9-10-6-4-3-5-7-10/h3-8,13H,2,9H2,1H3.
What are the key properties of 1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole?
1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole has a molecular weight of 252.26 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole is sourced from PubChem (CID 75454665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).