(3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole

C25H23FN2O2 — CID 92910023

IUPAC(3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole
SMILESCOc1ccc(/C=C\C2=NN(c3cccc(F)c3)[C@H](c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C25H23FN2O2/c1-29-23-12-7-18(8-13-23)6-11-21-17-25(19-9-14-24(30-2)15-10-19)28(27-21)22-5-3-4-20(26)16-22/h3-16,25H,17H2,1-2H3/b11-6-/t25-/m0/s1
InChIKeyKOEQWEGRGOGTRD-KQHVZMJTSA-N
MW402.47 g/mol
LogP5.86
Rot. Bonds6

About (3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole

(3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole (PubChem CID 92910023) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is (3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole
PubChem CID92910023
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name(3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole
SMILESCOc1ccc(/C=C\C2=NN(c3cccc(F)c3)[C@H](c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C25H23FN2O2/c1-29-23-12-7-18(8-13-23)6-11-21-17-25(19-9-14-24(30-2)15-10-19)28(27-21)22-5-3-4-20(26)16-22/h3-16,25H,17H2,1-2H3/b11-6-/t25-/m0/s1
InChIKeyKOEQWEGRGOGTRD-KQHVZMJTSA-N
XLogP5.86
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole?
The IUPAC name of (3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole (CID 92910023) is (3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole?
The canonical SMILES for (3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole is COc1ccc(/C=C\C2=NN(c3cccc(F)c3)[C@H](c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of (3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole?
The InChIKey is KOEQWEGRGOGTRD-KQHVZMJTSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-29-23-12-7-18(8-13-23)6-11-21-17-25(19-9-14-24(30-2)15-10-19)28(27-21)22-5-3-4-20(26)16-22/h3-16,25H,17H2,1-2H3/b11-6-/t25-/m0/s1.
What are the key properties of (3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole?
(3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole has a molecular weight of 402.47 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3-fluorophenyl)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydropyrazole is sourced from PubChem (CID 92910023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).