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

C20H30N6O2 — CID 119108015

IUPAC3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCN1CCN(CCCNCc2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H30N6O2/c1-3-24-11-13-25(14-12-24)10-4-9-21-15-18-16-23(2)22-20(18)17-5-7-19(8-6-17)26(27)28/h5-8,16,21H,3-4,9-15H2,1-2H3
InChIKeyLQAKCGYTZCTJHD-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.11
Rot. Bonds9

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

3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 119108015) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
PubChem CID119108015
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCN1CCN(CCCNCc2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H30N6O2/c1-3-24-11-13-25(14-12-24)10-4-9-21-15-18-16-23(2)22-20(18)17-5-7-19(8-6-17)26(27)28/h5-8,16,21H,3-4,9-15H2,1-2H3
InChIKeyLQAKCGYTZCTJHD-UHFFFAOYSA-N
XLogP2.11
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-ethylsulfonyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]ethanamine
CID 119112489
4-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pentan-1-amine
CID 119107897
N-ethyl-N-[3-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]propyl]methanesulfonamide
CID 119108160
4-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methylamino]butan-2-ol
CID 111336622
3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 119107855
N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(4-propoxyphenyl)methanamine
CID 119108095
N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79485212
2-methyl-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-phenylmethoxypropan-1-amine
CID 119108309
1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone
CID 56819805
3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine
CID 120782169
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 119109290
N-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79484462

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine (CID 119108015) is 3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine is CCN1CCN(CCCNCc2cn(C)nc2-c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is LQAKCGYTZCTJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-3-24-11-13-25(14-12-24)10-4-9-21-15-18-16-23(2)22-20(18)17-5-7-19(8-6-17)26(27)28/h5-8,16,21H,3-4,9-15H2,1-2H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine?
3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 386.50 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 119108015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).