ethyl 4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate

C28H22Cl2N2O3 — CID 50883859

IUPACethyl 4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1
InChIInChI=1S/C28H22Cl2N2O3/c1-2-34-28(33)19-8-11-21(12-9-19)32-25(17-24(31-32)18-6-4-3-5-7-18)27-15-14-26(35-27)22-16-20(29)10-13-23(22)30/h3-16,25H,2,17H2,1H3
InChIKeyFDKYPFWHTSWIGN-UHFFFAOYSA-N
MW505.40 g/mol
LogP7.79
Rot. Bonds6

About ethyl 4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate

ethyl 4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate (PubChem CID 50883859) has the molecular formula C28H22Cl2N2O3 and a molecular weight of 505.40 g/mol. Its IUPAC name is ethyl 4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate
PubChem CID50883859
Molecular FormulaC28H22Cl2N2O3
Molecular Weight505.40 g/mol
Exact Mass504.10
IUPAC Nameethyl 4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1
InChIInChI=1S/C28H22Cl2N2O3/c1-2-34-28(33)19-8-11-21(12-9-19)32-25(17-24(31-32)18-6-4-3-5-7-18)27-15-14-26(35-27)22-16-20(29)10-13-23(22)30/h3-16,25H,2,17H2,1H3
InChIKeyFDKYPFWHTSWIGN-UHFFFAOYSA-N
XLogP7.79
TPSA55.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate?
The IUPAC name of ethyl 4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate (CID 50883859) is ethyl 4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate is CCOC(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1.
What is the InChIKey of ethyl 4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate?
The InChIKey is FDKYPFWHTSWIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O3/c1-2-34-28(33)19-8-11-21(12-9-19)32-25(17-24(31-32)18-6-4-3-5-7-18)27-15-14-26(35-27)22-16-20(29)10-13-23(22)30/h3-16,25H,2,17H2,1H3.
What are the key properties of ethyl 4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate?
ethyl 4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate has a molecular weight of 505.40 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzoate is sourced from PubChem (CID 50883859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).