3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline

C14H18N4O2 — CID 80857177

IUPAC3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
SMILESCCc1c(C)nn(-c2cc(NC)cc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C14H18N4O2/c1-5-14-9(2)16-17(10(14)3)12-6-11(15-4)7-13(8-12)18(19)20/h6-8,15H,5H2,1-4H3
InChIKeyOEVNTCGNRQVAPV-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.00
Rot. Bonds4

About 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline

3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline (PubChem CID 80857177) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
PubChem CID80857177
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
SMILESCCc1c(C)nn(-c2cc(NC)cc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C14H18N4O2/c1-5-14-9(2)16-17(10(14)3)12-6-11(15-4)7-13(8-12)18(19)20/h6-8,15H,5H2,1-4H3
InChIKeyOEVNTCGNRQVAPV-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole
CID 80749088
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
CID 80857201
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-imidazol-1-yl-N-methyl-5-nitroaniline
CID 80853139
1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole
CID 107085900
3-(4,5-dimethylimidazol-1-yl)-N-ethyl-5-nitroaniline
CID 80857632
5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
CID 66020540
(4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 50888368
3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline
CID 80763894
[3-(3,5-dimethylpyrazol-1-yl)-5-nitrophenyl]hydrazine
CID 80900658
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 61238841
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline?
The IUPAC name of 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline (CID 80857177) is 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline.
What is the SMILES notation for 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline?
The canonical SMILES for 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline is CCc1c(C)nn(-c2cc(NC)cc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline?
The InChIKey is OEVNTCGNRQVAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-5-14-9(2)16-17(10(14)3)12-6-11(15-4)7-13(8-12)18(19)20/h6-8,15H,5H2,1-4H3.
What are the key properties of 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline?
3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline has a molecular weight of 274.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline is sourced from PubChem (CID 80857177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).