2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline

C15H20N4O2 — CID 133331811

IUPAC2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline
SMILESCCC(Nc1ccccc1[N+](=O)[O-])c1c(C)nn(C)c1C
InChIInChI=1S/C15H20N4O2/c1-5-12(15-10(2)17-18(4)11(15)3)16-13-8-6-7-9-14(13)19(20)21/h6-9,12,16H,5H2,1-4H3
InChIKeyZWSDANQNHUPLLU-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.51
Rot. Bonds5

About 2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline

2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline (PubChem CID 133331811) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline.

Molecular Properties

Compound Name2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline
PubChem CID133331811
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline
SMILESCCC(Nc1ccccc1[N+](=O)[O-])c1c(C)nn(C)c1C
InChIInChI=1S/C15H20N4O2/c1-5-12(15-10(2)17-18(4)11(15)3)16-13-8-6-7-9-14(13)19(20)21/h6-9,12,16H,5H2,1-4H3
InChIKeyZWSDANQNHUPLLU-UHFFFAOYSA-N
XLogP3.51
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.51
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

2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43718106
N-[1-(4-bromophenyl)propyl]-2-nitroaniline
CID 43218014
2-amino-5-nitro-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide
CID 99790565
N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]-1,3-benzoxazol-2-amine
CID 133331856
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
(3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide
CID 97233003
1,5-dimethyl-4-nitro-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19266528
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
6-ethoxy-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]pyrimidin-4-amine
CID 99612743
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 46696710
1-phenyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 133331840
2-(2-nitroanilino)-2-phenylethanol
CID 24950496

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline?
The IUPAC name of 2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline (CID 133331811) is 2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline.
What is the SMILES notation for 2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline?
The canonical SMILES for 2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline is CCC(Nc1ccccc1[N+](=O)[O-])c1c(C)nn(C)c1C.
What is the InChIKey of 2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline?
The InChIKey is ZWSDANQNHUPLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-5-12(15-10(2)17-18(4)11(15)3)16-13-8-6-7-9-14(13)19(20)21/h6-9,12,16H,5H2,1-4H3.
What are the key properties of 2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline?
2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline has a molecular weight of 288.35 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline is sourced from PubChem (CID 133331811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).