2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline

C13H15ClN4O2 — CID 133340835

IUPAC2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
SMILESCc1cc(NC(C)c2cnn(C)c2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN4O2/c1-8-4-12(11(14)5-13(8)18(19)20)16-9(2)10-6-15-17(3)7-10/h4-7,9,16H,1-3H3
InChIKeyJUIQPVLDWBSPPA-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.46
Rot. Bonds4

About 2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline

2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline (PubChem CID 133340835) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
PubChem CID133340835
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
SMILESCc1cc(NC(C)c2cnn(C)c2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN4O2/c1-8-4-12(11(14)5-13(8)18(19)20)16-9(2)10-6-15-17(3)7-10/h4-7,9,16H,1-3H3
InChIKeyJUIQPVLDWBSPPA-UHFFFAOYSA-N
XLogP3.46
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.46
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'}

Analyze 2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-methyl-4-nitro-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]aniline
CID 133341403
1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 133340804
2-[(5-methyl-4-nitro-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 83268749
1-[2-[1-(2-chloro-5-methyl-4-nitroanilino)ethyl]-4-fluorophenyl]piperidin-4-ol
CID 133454276
2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol
CID 133323465
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 66076599
5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline
CID 104667827
(3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 96566432
3,4-dichloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 35761538
2-chloro-N,4-dimethyl-5-nitroaniline
CID 118991165
N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-fluoro-2-nitroaniline
CID 97222659
2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(1-methylpyrazol-4-yl)ethanol
CID 133323518

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline?
The IUPAC name of 2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline (CID 133340835) is 2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline is Cc1cc(NC(C)c2cnn(C)c2)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline?
The InChIKey is JUIQPVLDWBSPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-8-4-12(11(14)5-13(8)18(19)20)16-9(2)10-6-15-17(3)7-10/h4-7,9,16H,1-3H3.
What are the key properties of 2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline?
2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline has a molecular weight of 294.74 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 133340835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).