(5E)-3-(3,5-difluorophenyl)-5-(3-methylbut-2-enylidene)-1,4-dihydropyrazole

C14H14F2N2 — CID 142958046

IUPAC(5E)-3-(3,5-difluorophenyl)-5-(3-methylbut-2-enylidene)-1,4-dihydropyrazole
SMILESCC(C)=C/C=C1\CC(c2cc(F)cc(F)c2)=NN1
InChIInChI=1S/C14H14F2N2/c1-9(2)3-4-13-8-14(18-17-13)10-5-11(15)7-12(16)6-10/h3-7,17H,8H2,1-2H3/b13-4+
InChIKeyXRABRYQWPDRHQG-YIXHJXPBSA-N
MW248.28 g/mol
LogP3.51
Rot. Bonds2

About (5E)-3-(3,5-difluorophenyl)-5-(3-methylbut-2-enylidene)-1,4-dihydropyrazole

(5E)-3-(3,5-difluorophenyl)-5-(3-methylbut-2-enylidene)-1,4-dihydropyrazole (PubChem CID 142958046) has the molecular formula C14H14F2N2 and a molecular weight of 248.28 g/mol. Its IUPAC name is (5E)-3-(3,5-difluorophenyl)-5-(3-methylbut-2-enylidene)-1,4-dihydropyrazole.

Molecular Properties

Compound Name(5E)-3-(3,5-difluorophenyl)-5-(3-methylbut-2-enylidene)-1,4-dihydropyrazole
PubChem CID142958046
Molecular FormulaC14H14F2N2
Molecular Weight248.28 g/mol
Exact Mass248.11
IUPAC Name(5E)-3-(3,5-difluorophenyl)-5-(3-methylbut-2-enylidene)-1,4-dihydropyrazole
SMILESCC(C)=C/C=C1\CC(c2cc(F)cc(F)c2)=NN1
InChIInChI=1S/C14H14F2N2/c1-9(2)3-4-13-8-14(18-17-13)10-5-11(15)7-12(16)6-10/h3-7,17H,8H2,1-2H3/b13-4+
InChIKeyXRABRYQWPDRHQG-YIXHJXPBSA-N
XLogP3.51
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3,5-difluorophenyl)-5-(3-methylbut-2-enylidene)-1,4-dihydropyrazole?
The IUPAC name of (5E)-3-(3,5-difluorophenyl)-5-(3-methylbut-2-enylidene)-1,4-dihydropyrazole (CID 142958046) is (5E)-3-(3,5-difluorophenyl)-5-(3-methylbut-2-enylidene)-1,4-dihydropyrazole.
What is the SMILES notation for (5E)-3-(3,5-difluorophenyl)-5-(3-methylbut-2-enylidene)-1,4-dihydropyrazole?
The canonical SMILES for (5E)-3-(3,5-difluorophenyl)-5-(3-methylbut-2-enylidene)-1,4-dihydropyrazole is CC(C)=C/C=C1\CC(c2cc(F)cc(F)c2)=NN1.
What is the InChIKey of (5E)-3-(3,5-difluorophenyl)-5-(3-methylbut-2-enylidene)-1,4-dihydropyrazole?
The InChIKey is XRABRYQWPDRHQG-YIXHJXPBSA-N. The full InChI is InChI=1S/C14H14F2N2/c1-9(2)3-4-13-8-14(18-17-13)10-5-11(15)7-12(16)6-10/h3-7,17H,8H2,1-2H3/b13-4+.
What are the key properties of (5E)-3-(3,5-difluorophenyl)-5-(3-methylbut-2-enylidene)-1,4-dihydropyrazole?
(5E)-3-(3,5-difluorophenyl)-5-(3-methylbut-2-enylidene)-1,4-dihydropyrazole has a molecular weight of 248.28 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3,5-difluorophenyl)-5-(3-methylbut-2-enylidene)-1,4-dihydropyrazole is sourced from PubChem (CID 142958046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).