N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline

C12H14N4O2 — CID 104696049

IUPACN-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
SMILESCn1nccc1CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-15-10(7-9-14-15)6-8-13-11-4-2-3-5-12(11)16(17)18/h2-5,7,9,13H,6,8H2,1H3
InChIKeyPVVFUHKWOHLQFY-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.98
Rot. Bonds5

About N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline

N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline (PubChem CID 104696049) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
PubChem CID104696049
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
SMILESCn1nccc1CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-15-10(7-9-14-15)6-8-13-11-4-2-3-5-12(11)16(17)18/h2-5,7,9,13H,6,8H2,1H3
InChIKeyPVVFUHKWOHLQFY-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
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

5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 103007631
3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 102608181
5-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 103007831
2-methyl-N-(2-nitrophenyl)pyrazol-3-amine
CID 142742599
3-[2-(2-methylpyrazol-3-yl)ethylamino]pyridine-2-carbonitrile
CID 103007002
2,3-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-5-nitroimidazol-4-amine
CID 104695952
6-[2-(2-methylpyrazol-3-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 103007389
4-[2-(2-nitroanilino)ethyl]phenol
CID 47361180
N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline
CID 134162278
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
1-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 103007603

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
The IUPAC name of N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline (CID 104696049) is N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
The canonical SMILES for N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline is Cn1nccc1CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
The InChIKey is PVVFUHKWOHLQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-15-10(7-9-14-15)6-8-13-11-4-2-3-5-12(11)16(17)18/h2-5,7,9,13H,6,8H2,1H3.
What are the key properties of N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline has a molecular weight of 246.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 104696049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).