2,5-bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile

C16H11N5O4 — CID 3129452

IUPAC2,5-bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile
SMILESN#CC1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11N5O4/c17-10-15-9-16(11-1-3-13(4-2-11)20(22)23)18-19(15)12-5-7-14(8-6-12)21(24)25/h1-8,15H,9H2
InChIKeyMKIQKKDBQFQUCC-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.01
Rot. Bonds4

About 2,5-bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile

2,5-bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile (PubChem CID 3129452) has the molecular formula C16H11N5O4 and a molecular weight of 337.30 g/mol. Its IUPAC name is 2,5-bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile.

Molecular Properties

Compound Name2,5-bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile
PubChem CID3129452
Molecular FormulaC16H11N5O4
Molecular Weight337.30 g/mol
Exact Mass337.08
IUPAC Name2,5-bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile
SMILESN#CC1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11N5O4/c17-10-15-9-16(11-1-3-13(4-2-11)20(22)23)18-19(15)12-5-7-14(8-6-12)21(24)25/h1-8,15H,9H2
InChIKeyMKIQKKDBQFQUCC-UHFFFAOYSA-N
XLogP3.01
TPSA125.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2,5-bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile?
The IUPAC name of 2,5-bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile (CID 3129452) is 2,5-bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile.
What is the SMILES notation for 2,5-bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile?
The canonical SMILES for 2,5-bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile is N#CC1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,5-bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile?
The InChIKey is MKIQKKDBQFQUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O4/c17-10-15-9-16(11-1-3-13(4-2-11)20(22)23)18-19(15)12-5-7-14(8-6-12)21(24)25/h1-8,15H,9H2.
What are the key properties of 2,5-bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile?
2,5-bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile has a molecular weight of 337.30 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile is sourced from PubChem (CID 3129452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).