3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole

C26H29N3O2 — CID 71518875

IUPAC3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole
SMILESCC1=C(/C=C/C2=NN(c3ccccc3)C(c3cccc([N+](=O)[O-])c3)C2)C(C)(C)CCC1
InChIInChI=1S/C26H29N3O2/c1-19-9-8-16-26(2,3)24(19)15-14-21-18-25(20-10-7-13-23(17-20)29(30)31)28(27-21)22-11-5-4-6-12-22/h4-7,10-15,17,25H,8-9,16,18H2,1-3H3/b15-14+
InChIKeyPZALNBQPONUQAJ-CCEZHUSRSA-N
MW415.54 g/mol
LogP6.99
Rot. Bonds5

About 3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole

3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole (PubChem CID 71518875) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole
PubChem CID71518875
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole
SMILESCC1=C(/C=C/C2=NN(c3ccccc3)C(c3cccc([N+](=O)[O-])c3)C2)C(C)(C)CCC1
InChIInChI=1S/C26H29N3O2/c1-19-9-8-16-26(2,3)24(19)15-14-21-18-25(20-10-7-13-23(17-20)29(30)31)28(27-21)22-11-5-4-6-12-22/h4-7,10-15,17,25H,8-9,16,18H2,1-3H3/b15-14+
InChIKeyPZALNBQPONUQAJ-CCEZHUSRSA-N
XLogP6.99
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 56.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole?
The IUPAC name of 3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole (CID 71518875) is 3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole.
What is the SMILES notation for 3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole?
The canonical SMILES for 3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole is CC1=C(/C=C/C2=NN(c3ccccc3)C(c3cccc([N+](=O)[O-])c3)C2)C(C)(C)CCC1.
What is the InChIKey of 3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole?
The InChIKey is PZALNBQPONUQAJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-19-9-8-16-26(2,3)24(19)15-14-21-18-25(20-10-7-13-23(17-20)29(30)31)28(27-21)22-11-5-4-6-12-22/h4-7,10-15,17,25H,8-9,16,18H2,1-3H3/b15-14+.
What are the key properties of 3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole?
3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole has a molecular weight of 415.54 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazole is sourced from PubChem (CID 71518875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).