N,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline

C23H22N4O2 — CID 2865371

IUPACN,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
SMILESCN(C)c1ccc(C2CC(c3ccccc3)=NN2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H22N4O2/c1-25(2)19-10-8-18(9-11-19)23-16-22(17-6-4-3-5-7-17)24-26(23)20-12-14-21(15-13-20)27(28)29/h3-15,23H,16H2,1-2H3
InChIKeyHMHOIRIIIQAKTE-UHFFFAOYSA-N
MW386.46 g/mol
LogP5.02
Rot. Bonds5

About N,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline

N,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline (PubChem CID 2865371) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
PubChem CID2865371
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC NameN,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
SMILESCN(C)c1ccc(C2CC(c3ccccc3)=NN2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H22N4O2/c1-25(2)19-10-8-18(9-11-19)23-16-22(17-6-4-3-5-7-17)24-26(23)20-12-14-21(15-13-20)27(28)29/h3-15,23H,16H2,1-2H3
InChIKeyHMHOIRIIIQAKTE-UHFFFAOYSA-N
XLogP5.02
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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 N,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline (CID 2865371) is N,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline is CN(C)c1ccc(C2CC(c3ccccc3)=NN2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline?
The InChIKey is HMHOIRIIIQAKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-25(2)19-10-8-18(9-11-19)23-16-22(17-6-4-3-5-7-17)24-26(23)20-12-14-21(15-13-20)27(28)29/h3-15,23H,16H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline?
N,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline has a molecular weight of 386.46 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline is sourced from PubChem (CID 2865371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).