N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine

C15H20N4O2 — CID 103851939

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine
SMILESCCC(NCc1cnn(C)c1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N4O2/c1-4-15(12-6-5-7-14(8-12)19(20)21)16-9-13-10-17-18(3)11(13)2/h5-8,10,15-16H,4,9H2,1-3H3
InChIKeyZXPLYPOGAUCXCL-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.88
Rot. Bonds6

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine

N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine (PubChem CID 103851939) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine
PubChem CID103851939
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine
SMILESCCC(NCc1cnn(C)c1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N4O2/c1-4-15(12-6-5-7-14(8-12)19(20)21)16-9-13-10-17-18(3)11(13)2/h5-8,10,15-16H,4,9H2,1-3H3
InChIKeyZXPLYPOGAUCXCL-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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

1-(3-nitrophenyl)-N-(pyridazin-3-ylmethyl)propan-1-amine
CID 106895420
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 115902068
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine
CID 80685457
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
N'-ethyl-N'-methyl-N-[1-(3-nitrophenyl)propyl]ethane-1,2-diamine
CID 62635178
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 79579068
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)propan-1-amine
CID 103902179
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine
CID 43246265
N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635214
5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 107270181
4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 103779754

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine (CID 103851939) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine is CCC(NCc1cnn(C)c1C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine?
The InChIKey is ZXPLYPOGAUCXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-4-15(12-6-5-7-14(8-12)19(20)21)16-9-13-10-17-18(3)11(13)2/h5-8,10,15-16H,4,9H2,1-3H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine has a molecular weight of 288.35 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine is sourced from PubChem (CID 103851939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).