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

C12H13ClN4O2 — CID 103007631

IUPAC5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
SMILESCn1nccc1CCNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O2/c1-16-10(5-7-15-16)4-6-14-11-8-9(13)2-3-12(11)17(18)19/h2-3,5,7-8,14H,4,6H2,1H3
InChIKeyHHYXRHWDHNCCOL-UHFFFAOYSA-N
MW280.72 g/mol
LogP2.64
Rot. Bonds5

About 5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline

5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline (PubChem CID 103007631) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
PubChem CID103007631
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
SMILESCn1nccc1CCNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O2/c1-16-10(5-7-15-16)4-6-14-11-8-9(13)2-3-12(11)17(18)19/h2-3,5,7-8,14H,4,6H2,1H3
InChIKeyHHYXRHWDHNCCOL-UHFFFAOYSA-N
XLogP2.64
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 52.64
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-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 104696049
5-chloro-2-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000865
2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103001743
5-chloro-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 115469594
5-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 103007831
3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 102608181
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline
CID 103000614
4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66078961
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-nitroaniline
CID 115469570

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline (CID 103007631) is 5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline is Cn1nccc1CCNc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
The InChIKey is HHYXRHWDHNCCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-16-10(5-7-15-16)4-6-14-11-8-9(13)2-3-12(11)17(18)19/h2-3,5,7-8,14H,4,6H2,1H3.
What are the key properties of 5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline has a molecular weight of 280.72 g/mol, XLogP of 2.64, 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-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 103007631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).