(3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole

C21H17N3O3 — CID 99901379

IUPAC(3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(/C=C\C2=NN(c3ccccc3)[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C21H17N3O3/c25-24(26)19-12-9-16(10-13-19)8-11-17-15-20(21-7-4-14-27-21)23(22-17)18-5-2-1-3-6-18/h1-14,20H,15H2/b11-8-/t20-/m0/s1
InChIKeyCZVIDOWCYBCYFZ-WUQYLLKWSA-N
MW359.39 g/mol
LogP5.21
Rot. Bonds5

About (3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole

(3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole (PubChem CID 99901379) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is (3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
PubChem CID99901379
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name(3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(/C=C\C2=NN(c3ccccc3)[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C21H17N3O3/c25-24(26)19-12-9-16(10-13-19)8-11-17-15-20(21-7-4-14-27-21)23(22-17)18-5-2-1-3-6-18/h1-14,20H,15H2/b11-8-/t20-/m0/s1
InChIKeyCZVIDOWCYBCYFZ-WUQYLLKWSA-N
XLogP5.21
TPSA71.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.39
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(furan-2-yl)-5-[(E)-2-(furan-2-yl)ethenyl]-2-phenyl-3,4-dihydropyrazole
CID 898950
(3R)-3-(furan-2-yl)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 95989229
(3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7065439
5-[5-[(E)-2-(4-chlorophenyl)ethenyl]furan-2-yl]-3-(furan-2-yl)-2-phenyl-3,4-dihydropyrazole
CID 14870885
2-[2-(4-nitrophenyl)ethenyl]furan
CID 54150881
(3R)-3-(4-chlorophenyl)-5-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
CID 7329476
5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol
CID 54232892
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
2-phenyl-5-[4-[(E)-2-[4-[(3S)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-1,3,4-oxadiazole
CID 98388512
5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole
CID 11547010
trimethyl-[(E)-2-(4-nitrophenyl)ethenyl]silane
CID 13196779

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of (3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole (CID 99901379) is (3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole is O=[N+]([O-])c1ccc(/C=C\C2=NN(c3ccccc3)[C@H](c3ccco3)C2)cc1.
What is the InChIKey of (3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The InChIKey is CZVIDOWCYBCYFZ-WUQYLLKWSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-24(26)19-12-9-16(10-13-19)8-11-17-15-20(21-7-4-14-27-21)23(22-17)18-5-2-1-3-6-18/h1-14,20H,15H2/b11-8-/t20-/m0/s1.
What are the key properties of (3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
(3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole has a molecular weight of 359.39 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(furan-2-yl)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 99901379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).