(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole

C19H20ClFN2O — CID 88905339

IUPAC(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole
SMILESC=C(F)/C=c1/c(C2CCOCC2)nn(-c2ccc(Cl)cc2)/c1=C/C
InChIInChI=1S/C19H20ClFN2O/c1-3-18-17(12-13(2)21)19(14-8-10-24-11-9-14)22-23(18)16-6-4-15(20)5-7-16/h3-7,12,14H,2,8-11H2,1H3/b17-12+,18-3+
InChIKeyGPRFCIVNSLLWDI-ICCNCMFVSA-N
MW346.83 g/mol
LogP3.48
Rot. Bonds3

About (4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole

(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole (PubChem CID 88905339) has the molecular formula C19H20ClFN2O and a molecular weight of 346.83 g/mol. Its IUPAC name is (4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole.

Molecular Properties

Compound Name(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole
PubChem CID88905339
Molecular FormulaC19H20ClFN2O
Molecular Weight346.83 g/mol
Exact Mass346.12
IUPAC Name(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole
SMILESC=C(F)/C=c1/c(C2CCOCC2)nn(-c2ccc(Cl)cc2)/c1=C/C
InChIInChI=1S/C19H20ClFN2O/c1-3-18-17(12-13(2)21)19(14-8-10-24-11-9-14)22-23(18)16-6-4-15(20)5-7-16/h3-7,12,14H,2,8-11H2,1H3/b17-12+,18-3+
InChIKeyGPRFCIVNSLLWDI-ICCNCMFVSA-N
XLogP3.48
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.83
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole?
The IUPAC name of (4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole (CID 88905339) is (4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole.
What is the SMILES notation for (4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole?
The canonical SMILES for (4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole is C=C(F)/C=c1/c(C2CCOCC2)nn(-c2ccc(Cl)cc2)/c1=C/C.
What is the InChIKey of (4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole?
The InChIKey is GPRFCIVNSLLWDI-ICCNCMFVSA-N. The full InChI is InChI=1S/C19H20ClFN2O/c1-3-18-17(12-13(2)21)19(14-8-10-24-11-9-14)22-23(18)16-6-4-15(20)5-7-16/h3-7,12,14H,2,8-11H2,1H3/b17-12+,18-3+.
What are the key properties of (4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole?
(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole has a molecular weight of 346.83 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole is sourced from PubChem (CID 88905339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).