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

C24H29ClN6O2 — CID 73346556

IUPACN-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(CCCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H29ClN6O2/c1-28-13-15-29(16-14-28)12-2-11-26-17-20-18-30(22-7-9-23(10-8-22)31(32)33)27-24(20)19-3-5-21(25)6-4-19/h3-10,18,26H,2,11-17H2,1H3
InChIKeyDQOYFFAEYFZTJB-UHFFFAOYSA-N
MW468.99 g/mol
LogP3.83
Rot. Bonds9

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

N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (PubChem CID 73346556) has the molecular formula C24H29ClN6O2 and a molecular weight of 468.99 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
PubChem CID73346556
Molecular FormulaC24H29ClN6O2
Molecular Weight468.99 g/mol
Exact Mass468.20
IUPAC NameN-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(CCCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H29ClN6O2/c1-28-13-15-29(16-14-28)12-2-11-26-17-20-18-30(22-7-9-23(10-8-22)31(32)33)27-24(20)19-3-5-21(25)6-4-19/h3-10,18,26H,2,11-17H2,1H3
InChIKeyDQOYFFAEYFZTJB-UHFFFAOYSA-N
XLogP3.83
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (CID 73346556) is N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is CN1CCN(CCCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The InChIKey is DQOYFFAEYFZTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O2/c1-28-13-15-29(16-14-28)12-2-11-26-17-20-18-30(22-7-9-23(10-8-22)31(32)33)27-24(20)19-3-5-21(25)6-4-19/h3-10,18,26H,2,11-17H2,1H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine has a molecular weight of 468.99 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 73346556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).