2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline

C15H20N4O2 — CID 107351738

IUPAC2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline
SMILESCCCNc1c(Cn2nc(C)cc2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O2/c1-4-8-16-15-13(6-5-7-14(15)19(20)21)10-18-12(3)9-11(2)17-18/h5-7,9,16H,4,8,10H2,1-3H3
InChIKeyNKOADYAGFCCIAN-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.28
Rot. Bonds6

About 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline

2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline (PubChem CID 107351738) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline.

Molecular Properties

Compound Name2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline
PubChem CID107351738
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline
SMILESCCCNc1c(Cn2nc(C)cc2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O2/c1-4-8-16-15-13(6-5-7-14(15)19(20)21)10-18-12(3)9-11(2)17-18/h5-7,9,16H,4,8,10H2,1-3H3
InChIKeyNKOADYAGFCCIAN-UHFFFAOYSA-N
XLogP3.28
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.28
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-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one
CID 107351873
2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline
CID 62209721
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
CID 107351735
2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
CID 107350670
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline
CID 107350638
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile
CID 107351992
ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate
CID 107352650
2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
CID 107350677
2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline
CID 107352852
2-(butoxymethyl)-6-nitro-N-propylaniline
CID 107352305

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline?
The IUPAC name of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline (CID 107351738) is 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline.
What is the SMILES notation for 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline?
The canonical SMILES for 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline is CCCNc1c(Cn2nc(C)cc2C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline?
The InChIKey is NKOADYAGFCCIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-4-8-16-15-13(6-5-7-14(15)19(20)21)10-18-12(3)9-11(2)17-18/h5-7,9,16H,4,8,10H2,1-3H3.
What are the key properties of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline?
2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline has a molecular weight of 288.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline is sourced from PubChem (CID 107351738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).