(3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole

C35H25N3O2 — CID 92853095

IUPAC(3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc1)c1ccccc1-2
InChIInChI=1S/C35H25N3O2/c39-38(40)28-19-20-31-29-13-7-8-14-30(29)32(33(31)22-28)21-24-15-17-27(18-16-24)37-35(26-11-5-2-6-12-26)23-34(36-37)25-9-3-1-4-10-25/h1-22,35H,23H2/b32-21+/t35-/m1/s1
InChIKeyWPJWXJJYLBLRMO-PRPIGUFTSA-N
MW519.60 g/mol
LogP8.52
Rot. Bonds5

About (3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole

(3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole (PubChem CID 92853095) has the molecular formula C35H25N3O2 and a molecular weight of 519.60 g/mol. Its IUPAC name is (3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole
PubChem CID92853095
Molecular FormulaC35H25N3O2
Molecular Weight519.60 g/mol
Exact Mass519.19
IUPAC Name(3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc1)c1ccccc1-2
InChIInChI=1S/C35H25N3O2/c39-38(40)28-19-20-31-29-13-7-8-14-30(29)32(33(31)22-28)21-24-15-17-27(18-16-24)37-35(26-11-5-2-6-12-26)23-34(36-37)25-9-3-1-4-10-25/h1-22,35H,23H2/b32-21+/t35-/m1/s1
InChIKeyWPJWXJJYLBLRMO-PRPIGUFTSA-N
XLogP8.52
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine
CID 40901413
N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline
CID 40905537
N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 7194736
N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide
CID 41033095
(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7431710
5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
CID 67499287
2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 41020572
2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile
CID 3129449
(Z)-1-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 7317499
(3R)-3-(furan-2-yl)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 95989229
(9E)-2-nitro-9-[[4-(trifluoromethyl)phenyl]methylidene]fluorene
CID 102122057
(3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 7385749

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole?
The IUPAC name of (3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole (CID 92853095) is (3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole.
What is the SMILES notation for (3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole?
The canonical SMILES for (3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole is O=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc1)c1ccccc1-2.
What is the InChIKey of (3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole?
The InChIKey is WPJWXJJYLBLRMO-PRPIGUFTSA-N. The full InChI is InChI=1S/C35H25N3O2/c39-38(40)28-19-20-31-29-13-7-8-14-30(29)32(33(31)22-28)21-24-15-17-27(18-16-24)37-35(26-11-5-2-6-12-26)23-34(36-37)25-9-3-1-4-10-25/h1-22,35H,23H2/b32-21+/t35-/m1/s1.
What are the key properties of (3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole?
(3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole has a molecular weight of 519.60 g/mol, XLogP of 8.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole is sourced from PubChem (CID 92853095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).