5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline

C13H15ClN4O2 — CID 114556103

IUPAC5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline
SMILESCCn1nccc1CNc1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H15ClN4O2/c1-3-17-10(4-5-16-17)8-15-12-7-11(14)13(18(19)20)6-9(12)2/h4-7,15H,3,8H2,1-2H3
InChIKeyGYCFBNNSDAQWMD-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.39
Rot. Bonds5

About 5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline

5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline (PubChem CID 114556103) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline
PubChem CID114556103
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline
SMILESCCn1nccc1CNc1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H15ClN4O2/c1-3-17-10(4-5-16-17)8-15-12-7-11(14)13(18(19)20)6-9(12)2/h4-7,15H,3,8H2,1-2H3
InChIKeyGYCFBNNSDAQWMD-UHFFFAOYSA-N
XLogP3.39
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.39
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

N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline
CID 114555274
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555933
N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline
CID 114555098
5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline
CID 104667941
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline
CID 106373677
5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2,4-dimethoxyaniline
CID 115761863
5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline
CID 104667898
N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline
CID 104667854
3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methylaniline
CID 115762690
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline?
The IUPAC name of 5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline (CID 114556103) is 5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for 5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline?
The canonical SMILES for 5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline is CCn1nccc1CNc1cc(Cl)c([N+](=O)[O-])cc1C.
What is the InChIKey of 5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline?
The InChIKey is GYCFBNNSDAQWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-3-17-10(4-5-16-17)8-15-12-7-11(14)13(18(19)20)6-9(12)2/h4-7,15H,3,8H2,1-2H3.
What are the key properties of 5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline?
5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline has a molecular weight of 294.74 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 114556103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).