(3R)-3-(3-nitrophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydropyrazole-2-carbaldehyde

C18H14N4O5 — CID 102312695

IUPAC(3R)-3-(3-nitrophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydropyrazole-2-carbaldehyde
SMILESO=CN1N=C(/C=C/c2cccc([N+](=O)[O-])c2)C[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O5/c23-12-20-18(14-4-2-6-17(10-14)22(26)27)11-15(19-20)8-7-13-3-1-5-16(9-13)21(24)25/h1-10,12,18H,11H2/b8-7+/t18-/m1/s1
InChIKeyZELDJKDZXXQUAJ-LKGOPFMKSA-N
MW366.33 g/mol
LogP3.48
Rot. Bonds6

About (3R)-3-(3-nitrophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydropyrazole-2-carbaldehyde

(3R)-3-(3-nitrophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydropyrazole-2-carbaldehyde (PubChem CID 102312695) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is (3R)-3-(3-nitrophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydropyrazole-2-carbaldehyde.

Molecular Properties

Compound Name(3R)-3-(3-nitrophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydropyrazole-2-carbaldehyde
PubChem CID102312695
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name(3R)-3-(3-nitrophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydropyrazole-2-carbaldehyde
SMILESO=CN1N=C(/C=C/c2cccc([N+](=O)[O-])c2)C[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O5/c23-12-20-18(14-4-2-6-17(10-14)22(26)27)11-15(19-20)8-7-13-3-1-5-16(9-13)21(24)25/h1-10,12,18H,11H2/b8-7+/t18-/m1/s1
InChIKeyZELDJKDZXXQUAJ-LKGOPFMKSA-N
XLogP3.48
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde
CID 5115028
N-formyl-5-(-3'-nitrophenyl)-3-phenylpyrazoline (1i)
CID 84973178
N-formyl-5-(-4'-nitrophenyl)-3-phenylpyrazoline (1j)
CID 84973179
1-[3-(2-Nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 2829371
1-[3-(4-Nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2885424
1-[3-(3-Nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 2829405
1-acetyl-3-{3-nitrophenyl}-5-phenyl-4,5-dihydro-1H-pyrazole
CID 2729937
1-[3-(4-Nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 2829370
1-[5-(4-Nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4020719
[2-[5-(4-Fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate
CID 127031711
[2-[3-(4-Nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate
CID 127031945
1-[3-(3-Nitrophenyl)-5-(4-phenylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 168272074

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-nitrophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydropyrazole-2-carbaldehyde?
The IUPAC name of (3R)-3-(3-nitrophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydropyrazole-2-carbaldehyde (CID 102312695) is (3R)-3-(3-nitrophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydropyrazole-2-carbaldehyde.
What is the SMILES notation for (3R)-3-(3-nitrophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydropyrazole-2-carbaldehyde?
The canonical SMILES for (3R)-3-(3-nitrophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydropyrazole-2-carbaldehyde is O=CN1N=C(/C=C/c2cccc([N+](=O)[O-])c2)C[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3R)-3-(3-nitrophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydropyrazole-2-carbaldehyde?
The InChIKey is ZELDJKDZXXQUAJ-LKGOPFMKSA-N. The full InChI is InChI=1S/C18H14N4O5/c23-12-20-18(14-4-2-6-17(10-14)22(26)27)11-15(19-20)8-7-13-3-1-5-16(9-13)21(24)25/h1-10,12,18H,11H2/b8-7+/t18-/m1/s1.
What are the key properties of (3R)-3-(3-nitrophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydropyrazole-2-carbaldehyde?
(3R)-3-(3-nitrophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydropyrazole-2-carbaldehyde has a molecular weight of 366.33 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-nitrophenyl)-5-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydropyrazole-2-carbaldehyde is sourced from PubChem (CID 102312695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).