2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline

C15H20N4O2 — CID 62209721

IUPAC2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline
SMILESCCCNc1ccc([N+](=O)[O-])cc1Cn1nc(C)cc1C
InChIInChI=1S/C15H20N4O2/c1-4-7-16-15-6-5-14(19(20)21)9-13(15)10-18-12(3)8-11(2)17-18/h5-6,8-9,16H,4,7,10H2,1-3H3
InChIKeyLNABXHUIKOEUIM-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.28
Rot. Bonds6

About 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline

2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline (PubChem CID 62209721) 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]-4-nitro-N-propylaniline.

Molecular Properties

Compound Name2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline
PubChem CID62209721
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline
SMILESCCCNc1ccc([N+](=O)[O-])cc1Cn1nc(C)cc1C
InChIInChI=1S/C15H20N4O2/c1-4-7-16-15-6-5-14(19(20)21)9-13(15)10-18-12(3)8-11(2)17-18/h5-6,8-9,16H,4,7,10H2,1-3H3
InChIKeyLNABXHUIKOEUIM-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-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline
CID 107351738
2-[[5-nitro-2-(propylamino)phenyl]methylsulfanyl]ethanol
CID 62190026
2-[(2-methylpyrrolidin-1-yl)methyl]-4-nitro-N-propylaniline
CID 62177504
4-[[5-nitro-2-(propylamino)phenyl]methyl]morpholin-3-one
CID 79469152
4-nitro-2-(propan-2-ylsulfanylmethyl)-N-propylaniline
CID 62188275
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline
CID 62183419
N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62148960
N'-(2-ethyl-4-nitrophenyl)ethane-1,2-diamine
CID 57324403
4-nitro-N-propyl-2-(propylamino)benzenesulfonamide
CID 62148948
2-(cyclopropylmethoxymethyl)-4-nitro-N-propylaniline
CID 62194303
1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 62207983

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline?
The IUPAC name of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline (CID 62209721) is 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline.
What is the SMILES notation for 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline?
The canonical SMILES for 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline is CCCNc1ccc([N+](=O)[O-])cc1Cn1nc(C)cc1C.
What is the InChIKey of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline?
The InChIKey is LNABXHUIKOEUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-4-7-16-15-6-5-14(19(20)21)9-13(15)10-18-12(3)8-11(2)17-18/h5-6,8-9,16H,4,7,10H2,1-3H3.
What are the key properties of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-nitro-N-propylaniline?
2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-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]-4-nitro-N-propylaniline is sourced from PubChem (CID 62209721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).