3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbaldehyde

C16H13N3O3 — CID 5115028

IUPAC3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbaldehyde
SMILESO=CN1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O3/c20-11-18-16(13-8-4-5-9-15(13)19(21)22)10-14(17-18)12-6-2-1-3-7-12/h1-9,11,16H,10H2
InChIKeyPZTBCSIDLDFAQN-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.90
Rot. Bonds4

About 3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbaldehyde

3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbaldehyde (PubChem CID 5115028) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbaldehyde.

Molecular Properties

Compound Name3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbaldehyde
PubChem CID5115028
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbaldehyde
SMILESO=CN1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O3/c20-11-18-16(13-8-4-5-9-15(13)19(21)22)10-14(17-18)12-6-2-1-3-7-12/h1-9,11,16H,10H2
InChIKeyPZTBCSIDLDFAQN-UHFFFAOYSA-N
XLogP2.90
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbaldehyde?
The IUPAC name of 3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbaldehyde (CID 5115028) is 3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbaldehyde.
What is the SMILES notation for 3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbaldehyde?
The canonical SMILES for 3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbaldehyde is O=CN1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbaldehyde?
The InChIKey is PZTBCSIDLDFAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-11-18-16(13-8-4-5-9-15(13)19(21)22)10-14(17-18)12-6-2-1-3-7-12/h1-9,11,16H,10H2.
What are the key properties of 3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbaldehyde?
3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbaldehyde has a molecular weight of 295.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbaldehyde is sourced from PubChem (CID 5115028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).