4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine

C17H24N4O2 — CID 119107897

IUPAC4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine
SMILESCC(C)CCCNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N4O2/c1-13(2)5-4-10-18-11-15-12-20(3)19-17(15)14-6-8-16(9-7-14)21(22)23/h6-9,12-13,18H,4-5,10-11H2,1-3H3
InChIKeyKXGLXYFWOUFMAA-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.52
Rot. Bonds8

About 4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine

4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine (PubChem CID 119107897) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine.

Molecular Properties

Compound Name4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine
PubChem CID119107897
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine
SMILESCC(C)CCCNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N4O2/c1-13(2)5-4-10-18-11-15-12-20(3)19-17(15)14-6-8-16(9-7-14)21(22)23/h6-9,12-13,18H,4-5,10-11H2,1-3H3
InChIKeyKXGLXYFWOUFMAA-UHFFFAOYSA-N
XLogP3.52
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol
CID 111336622
2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
CID 119112489
3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 119108015
3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 119107855
N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide
CID 119108160
2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine
CID 119108309
4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pentan-1-amine
CID 54893522
N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine
CID 119108095
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 54913874
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584
3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449211
N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79485212

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine?
The IUPAC name of 4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine (CID 119107897) is 4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine.
What is the SMILES notation for 4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine?
The canonical SMILES for 4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine is CC(C)CCCNCc1cn(C)nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine?
The InChIKey is KXGLXYFWOUFMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-13(2)5-4-10-18-11-15-12-20(3)19-17(15)14-6-8-16(9-7-14)21(22)23/h6-9,12-13,18H,4-5,10-11H2,1-3H3.
What are the key properties of 4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine?
4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine has a molecular weight of 316.41 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine is sourced from PubChem (CID 119107897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).