4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline

C14H18N4O2 — CID 106757744

IUPAC4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
SMILESCc1cc(NC(C)c2ccnn2C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H18N4O2/c1-9-7-12(14(18(19)20)8-10(9)2)16-11(3)13-5-6-15-17(13)4/h5-8,11,16H,1-4H3
InChIKeyCNDNAHMXYKFNKY-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.12
Rot. Bonds4

About 4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline

4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline (PubChem CID 106757744) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
PubChem CID106757744
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
SMILESCc1cc(NC(C)c2ccnn2C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H18N4O2/c1-9-7-12(14(18(19)20)8-10(9)2)16-11(3)13-5-6-15-17(13)4/h5-8,11,16H,1-4H3
InChIKeyCNDNAHMXYKFNKY-UHFFFAOYSA-N
XLogP3.12
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.12
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-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 106757183
3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 106758020
2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 106757712
2,4-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756779
4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756900
6-chloro-2-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]pyridin-3-amine
CID 114049325
4-methoxy-3-[1-(2-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106757809
2-(4,5-dimethyl-2-nitroanilino)butanoic acid
CID 113292604
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618
5-bromo-2-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]pyridin-3-amine
CID 114051921
1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione
CID 2989328
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4,5-dimethyl-2-nitroaniline
CID 63478127

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline (CID 106757744) is 4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline is Cc1cc(NC(C)c2ccnn2C)c([N+](=O)[O-])cc1C.
What is the InChIKey of 4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
The InChIKey is CNDNAHMXYKFNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-7-12(14(18(19)20)8-10(9)2)16-11(3)13-5-6-15-17(13)4/h5-8,11,16H,1-4H3.
What are the key properties of 4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline has a molecular weight of 274.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 106757744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).