N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline

C12H14N4O2 — CID 103569272

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline
SMILESCCn1cc(CNc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C12H14N4O2/c1-2-15-9-10(8-14-15)7-13-11-3-5-12(6-4-11)16(17)18/h3-6,8-9,13H,2,7H2,1H3
InChIKeyLOTQXBRGDMVIRU-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.42
Rot. Bonds5

About N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline

N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline (PubChem CID 103569272) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline
PubChem CID103569272
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline
SMILESCCn1cc(CNc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C12H14N4O2/c1-2-15-9-10(8-14-15)7-13-11-3-5-12(6-4-11)16(17)18/h3-6,8-9,13H,2,7H2,1H3
InChIKeyLOTQXBRGDMVIRU-UHFFFAOYSA-N
XLogP2.42
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571418
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62125641
N-[(1-ethylpyrazol-4-yl)methyl]-4-propylaniline
CID 62127247
ethyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569198
4-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 62758232
N-[(1-ethylpyrazol-4-yl)methyl]-6-methylsulfonylpyridin-3-amine
CID 103930510
N-[(1-ethylpyrazol-4-yl)methyl]-6-methoxypyridin-3-amine
CID 62128287
1-ethyl-N-[1-(4-nitrophenyl)ethyl]pyrazol-4-amine
CID 43543267
N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103569262
2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571413
propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569201
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline (CID 103569272) is N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline is CCn1cc(CNc2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline?
The InChIKey is LOTQXBRGDMVIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-2-15-9-10(8-14-15)7-13-11-3-5-12(6-4-11)16(17)18/h3-6,8-9,13H,2,7H2,1H3.
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline?
N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline has a molecular weight of 246.27 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 103569272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).