3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide

C16H16F3N3O3 — CID 175424755

IUPAC3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide
SMILESCCn1nc(C(F)F)c(C(=O)Nc2cccc3c2OC(C)(C)O3)c1F
InChIInChI=1S/C16H16F3N3O3/c1-4-22-14(19)10(11(21-22)13(17)18)15(23)20-8-6-5-7-9-12(8)25-16(2,3)24-9/h5-7,13H,4H2,1-3H3,(H,20,23)
InChIKeyJWFUQLIAYKKOSF-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.74
Rot. Bonds4

About 3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide

3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide (PubChem CID 175424755) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide
PubChem CID175424755
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide
SMILESCCn1nc(C(F)F)c(C(=O)Nc2cccc3c2OC(C)(C)O3)c1F
InChIInChI=1S/C16H16F3N3O3/c1-4-22-14(19)10(11(21-22)13(17)18)15(23)20-8-6-5-7-9-12(8)25-16(2,3)24-9/h5-7,13H,4H2,1-3H3,(H,20,23)
InChIKeyJWFUQLIAYKKOSF-UHFFFAOYSA-N
XLogP3.74
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide (CID 175424755) is 3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide is CCn1nc(C(F)F)c(C(=O)Nc2cccc3c2OC(C)(C)O3)c1F.
What is the InChIKey of 3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide?
The InChIKey is JWFUQLIAYKKOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-4-22-14(19)10(11(21-22)13(17)18)15(23)20-8-6-5-7-9-12(8)25-16(2,3)24-9/h5-7,13H,4H2,1-3H3,(H,20,23).
What are the key properties of 3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide?
3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide has a molecular weight of 355.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-(2,2-dimethyl-1,3-benzodioxol-4-yl)-1-ethyl-5-fluoropyrazole-4-carboxamide is sourced from PubChem (CID 175424755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).