N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline

C17H16N4O2 — CID 3809870

IUPACN,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline
SMILESCN(C)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1
InChIInChI=1S/C17H16N4O2/c1-20(2)14-7-3-12(4-8-14)16-11-17(19-18-16)13-5-9-15(10-6-13)21(22)23/h3-11H,1-2H3,(H,18,19)
InChIKeyTXLGXKGOAQGFGU-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.72
Rot. Bonds4

About N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline

N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline (PubChem CID 3809870) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline
PubChem CID3809870
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline
SMILESCN(C)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1
InChIInChI=1S/C17H16N4O2/c1-20(2)14-7-3-12(4-8-14)16-11-17(19-18-16)13-5-9-15(10-6-13)21(22)23/h3-11H,1-2H3,(H,18,19)
InChIKeyTXLGXKGOAQGFGU-UHFFFAOYSA-N
XLogP3.72
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline (CID 3809870) is N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline is CN(C)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1.
What is the InChIKey of N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline?
The InChIKey is TXLGXKGOAQGFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-20(2)14-7-3-12(4-8-14)16-11-17(19-18-16)13-5-9-15(10-6-13)21(22)23/h3-11H,1-2H3,(H,18,19).
What are the key properties of N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline?
N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline has a molecular weight of 308.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline is sourced from PubChem (CID 3809870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).