2-(4-methylphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium

C16H14N3O+ — CID 144558522

IUPAC2-(4-methylphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium
SMILESCc1ccc(-[n+]2[nH]ccc2-c2ccc(N=O)cc2)cc1
InChIInChI=1S/C16H13N3O/c1-12-2-8-15(9-3-12)19-16(10-11-17-19)13-4-6-14(18-20)7-5-13/h2-11H,1H3/p+1
InChIKeyNJJOLTLRFKPSMG-UHFFFAOYSA-O
MW264.31 g/mol
LogP3.66
Rot. Bonds3

About 2-(4-methylphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium

2-(4-methylphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium (PubChem CID 144558522) has the molecular formula C16H14N3O+ and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium
PubChem CID144558522
Molecular FormulaC16H14N3O+
Molecular Weight264.31 g/mol
Exact Mass264.11
IUPAC Name2-(4-methylphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium
SMILESCc1ccc(-[n+]2[nH]ccc2-c2ccc(N=O)cc2)cc1
InChIInChI=1S/C16H13N3O/c1-12-2-8-15(9-3-12)19-16(10-11-17-19)13-4-6-14(18-20)7-5-13/h2-11H,1H3/p+1
InChIKeyNJJOLTLRFKPSMG-UHFFFAOYSA-O
XLogP3.66
TPSA49.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6894324
5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-1H-pyrazole
CID 136607458
1,3-Diphenyl-1H-pyrazole-4-carbaldehyde oxime
CID 5341356
1-methyl-5-(4-nitrophenyl)-1H-pyrazole
CID 12581094
N-methyl-2-(3-phenyl-1H-pyrazol-1-yl)aniline
CID 869424
1-[4-(5-methyl-1H-1,2,3-triazol-1-yl)phenyl]ethanone (4-nitrophenyl)hydrazone
CID 5346942
1,3-diphenyl-1H-pyrazole-4-carbaldehyde (4-nitrophenyl)hydrazone
CID 5750556
N-methyl-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-pyrazol-4-yl)ethanamine
CID 16191671
(1R)-1-phenyl-N-((1R)-1-(1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)ethyl)ethanamine
CID 44543086
3-methyl-5-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyridine
CID 137642787
3-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-1H-pyrazole
CID 1474504
1,3-Diphenyl-1H-pyrazole
CID 613284

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium?
The IUPAC name of 2-(4-methylphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium (CID 144558522) is 2-(4-methylphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium.
What is the SMILES notation for 2-(4-methylphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium?
The canonical SMILES for 2-(4-methylphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium is Cc1ccc(-[n+]2[nH]ccc2-c2ccc(N=O)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium?
The InChIKey is NJJOLTLRFKPSMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13N3O/c1-12-2-8-15(9-3-12)19-16(10-11-17-19)13-4-6-14(18-20)7-5-13/h2-11H,1H3/p+1.
What are the key properties of 2-(4-methylphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium?
2-(4-methylphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium has a molecular weight of 264.31 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium is sourced from PubChem (CID 144558522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).