2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole

C27H27ClN2O4 — CID 5110205

IUPAC2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole
SMILESCOc1ccc(C=CC2=NN(c3ccc(Cl)cc3)C(c3ccc(OC)c(OC)c3)C2)cc1OC
InChIInChI=1S/C27H27ClN2O4/c1-31-24-13-6-18(15-26(24)33-3)5-10-21-17-23(19-7-14-25(32-2)27(16-19)34-4)30(29-21)22-11-8-20(28)9-12-22/h5-16,23H,17H2,1-4H3
InChIKeyAXWKLBSUJGOQGC-UHFFFAOYSA-N
MW478.98 g/mol
LogP6.40
Rot. Bonds8

About 2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole

2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole (PubChem CID 5110205) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole
PubChem CID5110205
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole
SMILESCOc1ccc(C=CC2=NN(c3ccc(Cl)cc3)C(c3ccc(OC)c(OC)c3)C2)cc1OC
InChIInChI=1S/C27H27ClN2O4/c1-31-24-13-6-18(15-26(24)33-3)5-10-21-17-23(19-7-14-25(32-2)27(16-19)34-4)30(29-21)22-11-8-20(28)9-12-22/h5-16,23H,17H2,1-4H3
InChIKeyAXWKLBSUJGOQGC-UHFFFAOYSA-N
XLogP6.40
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole?
The IUPAC name of 2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole (CID 5110205) is 2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole?
The canonical SMILES for 2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole is COc1ccc(C=CC2=NN(c3ccc(Cl)cc3)C(c3ccc(OC)c(OC)c3)C2)cc1OC.
What is the InChIKey of 2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole?
The InChIKey is AXWKLBSUJGOQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-31-24-13-6-18(15-26(24)33-3)5-10-21-17-23(19-7-14-25(32-2)27(16-19)34-4)30(29-21)22-11-8-20(28)9-12-22/h5-16,23H,17H2,1-4H3.
What are the key properties of 2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole?
2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole has a molecular weight of 478.98 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole is sourced from PubChem (CID 5110205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).