(3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole

C27H27FN2O4 — CID 7154652

IUPAC(3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole
SMILESCOc1cccc(/C=C/C2=NN(c3ccccc3F)[C@@H](c3cccc(OC)c3OC)C2)c1OC
InChIInChI=1S/C27H27FN2O4/c1-31-24-13-7-9-18(26(24)33-3)15-16-19-17-23(20-10-8-14-25(32-2)27(20)34-4)30(29-19)22-12-6-5-11-21(22)28/h5-16,23H,17H2,1-4H3/b16-15+/t23-/m1/s1
InChIKeyMVXAARUJQPCYLQ-POICXBNUSA-N
MW462.52 g/mol
LogP5.88
Rot. Bonds8

About (3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole

(3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole (PubChem CID 7154652) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is (3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole
PubChem CID7154652
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name(3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole
SMILESCOc1cccc(/C=C/C2=NN(c3ccccc3F)[C@@H](c3cccc(OC)c3OC)C2)c1OC
InChIInChI=1S/C27H27FN2O4/c1-31-24-13-7-9-18(26(24)33-3)15-16-19-17-23(20-10-8-14-25(32-2)27(20)34-4)30(29-19)22-12-6-5-11-21(22)28/h5-16,23H,17H2,1-4H3/b16-15+/t23-/m1/s1
InChIKeyMVXAARUJQPCYLQ-POICXBNUSA-N
XLogP5.88
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-[2-(2,3-dimethoxyphenyl)ethenyl]-3,4-dihydropyrazole
CID 3089526
2-(2,4-dichlorophenyl)-3-(2-methoxyphenyl)-5-[2-(2-methoxyphenyl)ethenyl]-3,4-dihydropyrazole
CID 2829223
(7R)-7-(2,3-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51720425
3-(2-chlorophenyl)-5-[(E)-2-(2-chlorophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
CID 21297801
2-(2,3-dimethoxyphenyl)-1,3-diphenylimidazolidine
CID 1106964
2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 3106181
1-[(E)-2-(4-chlorophenyl)ethenyl]-2,3-dimethoxybenzene
CID 138660638
4-(2,3-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 6496604
(4R)-4-(2,3-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 7426472
2-[3-(2,3-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]naphthalen-1-ol
CID 177249178
[2-(2,3-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methanamine
CID 82072542
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9153861

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole?
The IUPAC name of (3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole (CID 7154652) is (3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for (3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole?
The canonical SMILES for (3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole is COc1cccc(/C=C/C2=NN(c3ccccc3F)[C@@H](c3cccc(OC)c3OC)C2)c1OC.
What is the InChIKey of (3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole?
The InChIKey is MVXAARUJQPCYLQ-POICXBNUSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-31-24-13-7-9-18(26(24)33-3)15-16-19-17-23(20-10-8-14-25(32-2)27(20)34-4)30(29-19)22-12-6-5-11-21(22)28/h5-16,23H,17H2,1-4H3/b16-15+/t23-/m1/s1.
What are the key properties of (3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole?
(3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole has a molecular weight of 462.52 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,3-dimethoxyphenyl)-5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-(2-fluorophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 7154652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).