N,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline

C11H12N4O2 — CID 176615895

IUPACN,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline
SMILESCN(C)c1ccc(-n2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C11H12N4O2/c1-13(2)9-3-5-10(6-4-9)14-8-11(7-12-14)15(16)17/h3-8H,1-2H3
InChIKeyXPQUNPPBJBHOKO-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.85
Rot. Bonds3

About N,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline

N,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline (PubChem CID 176615895) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is N,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline
PubChem CID176615895
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC NameN,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline
SMILESCN(C)c1ccc(-n2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C11H12N4O2/c1-13(2)9-3-5-10(6-4-9)14-8-11(7-12-14)15(16)17/h3-8H,1-2H3
InChIKeyXPQUNPPBJBHOKO-UHFFFAOYSA-N
XLogP1.85
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-1-phenylpyrazole
CID 2755894
4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline
CID 622677
4-chloro-1-(4-nitrophenyl)pyrazole
CID 23036556
5-[[4-(4-nitropyrazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 134612550
5-nitro-2-(4-nitropyrazol-1-yl)pyridine
CID 12602756
1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole
CID 176615836
5-bromo-2-(4-nitropyrazol-1-yl)pyridine
CID 61373223
4-[6-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)-2-pyridinyl]-N,N-dimethylaniline
CID 19421082
5-chloro-2-(4-nitropyrazol-1-yl)pyrimidine
CID 71974226
N-methyl-3-[1-(4-nitrophenyl)pyrazol-4-yl]propan-1-amine
CID 62718939
N-methyl-4-(4-methylpyrazol-1-yl)-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55773278
3-nitro-2-(4-nitropyrazol-1-yl)pyridine
CID 12661217

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline (CID 176615895) is N,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline is CN(C)c1ccc(-n2cc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline?
The InChIKey is XPQUNPPBJBHOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-13(2)9-3-5-10(6-4-9)14-8-11(7-12-14)15(16)17/h3-8H,1-2H3.
What are the key properties of N,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline?
N,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline has a molecular weight of 232.24 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(4-nitropyrazol-1-yl)aniline is sourced from PubChem (CID 176615895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).