N,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline

C11H12N4O2 — CID 124908589

IUPACN,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline
SMILESCN(C)c1ccc(-c2ccn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O2/c1-14(2)10-4-3-8(7-11(10)15(16)17)9-5-6-12-13-9/h3-7H,1-2H3,(H,12,13)
InChIKeyQVKJHMRZVREFHX-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.05
Rot. Bonds3

About N,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline

N,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline (PubChem CID 124908589) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is N,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline
PubChem CID124908589
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC NameN,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline
SMILESCN(C)c1ccc(-c2ccn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O2/c1-14(2)10-4-3-8(7-11(10)15(16)17)9-5-6-12-13-9/h3-7H,1-2H3,(H,12,13)
InChIKeyQVKJHMRZVREFHX-UHFFFAOYSA-N
XLogP2.05
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.05
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-2-nitro-4-(1H-pyrazol-5-yl)aniline?
The IUPAC name of N,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline (CID 124908589) is N,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline.
What is the SMILES notation for N,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline?
The canonical SMILES for N,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline is CN(C)c1ccc(-c2ccn[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline?
The InChIKey is QVKJHMRZVREFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-14(2)10-4-3-8(7-11(10)15(16)17)9-5-6-12-13-9/h3-7H,1-2H3,(H,12,13).
What are the key properties of N,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline?
N,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline has a molecular weight of 232.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline is sourced from PubChem (CID 124908589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).