1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium

C20H20N3O2+ — CID 3711353

IUPAC1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium
SMILESC[N+]1=C(C=Cc2cccc([N+](=O)[O-])c2)C(C)(C)C(c2ccccc2)=N1
InChIInChI=1S/C20H20N3O2/c1-20(2)18(13-12-15-8-7-11-17(14-15)23(24)25)22(3)21-19(20)16-9-5-4-6-10-16/h4-14H,1-3H3/q+1
InChIKeyXFLOCZXHBNXDOG-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.14
Rot. Bonds4

About 1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium

1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium (PubChem CID 3711353) has the molecular formula C20H20N3O2+ and a molecular weight of 334.40 g/mol. Its IUPAC name is 1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium.

Molecular Properties

Compound Name1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium
PubChem CID3711353
Molecular FormulaC20H20N3O2+
Molecular Weight334.40 g/mol
Exact Mass334.16
IUPAC Name1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium
SMILESC[N+]1=C(C=Cc2cccc([N+](=O)[O-])c2)C(C)(C)C(c2ccccc2)=N1
InChIInChI=1S/C20H20N3O2/c1-20(2)18(13-12-15-8-7-11-17(14-15)23(24)25)22(3)21-19(20)16-9-5-4-6-10-16/h4-14H,1-3H3/q+1
InChIKeyXFLOCZXHBNXDOG-UHFFFAOYSA-N
XLogP4.14
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium
CID 54157738
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium
CID 5473528
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole
CID 10036726
2-methyl-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 5298402
1-nitro-3-[(Z)-3-phenylprop-1-enyl]benzene
CID 56955352
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole;hydrochloride
CID 6447775

Frequently Asked Questions

What is the IUPAC name of 1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium?
The IUPAC name of 1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium (CID 3711353) is 1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium.
What is the SMILES notation for 1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium?
The canonical SMILES for 1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium is C[N+]1=C(C=Cc2cccc([N+](=O)[O-])c2)C(C)(C)C(c2ccccc2)=N1.
What is the InChIKey of 1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium?
The InChIKey is XFLOCZXHBNXDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N3O2/c1-20(2)18(13-12-15-8-7-11-17(14-15)23(24)25)22(3)21-19(20)16-9-5-4-6-10-16/h4-14H,1-3H3/q+1.
What are the key properties of 1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium?
1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium has a molecular weight of 334.40 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethyl-5-[2-(3-nitrophenyl)ethenyl]-3-phenylpyrazol-1-ium is sourced from PubChem (CID 3711353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).