N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine

C25H30ClN5O2 — CID 73352610

IUPACN-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine
SMILESCCCN1CCC(CNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H30ClN5O2/c1-2-13-29-14-11-19(12-15-29)16-27-17-21-18-30(23-7-9-24(10-8-23)31(32)33)28-25(21)20-3-5-22(26)6-4-20/h3-10,18-19,27H,2,11-17H2,1H3
InChIKeyMZCXTDCASPQJIT-UHFFFAOYSA-N
MW468.00 g/mol
LogP5.31
Rot. Bonds9

About N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine

N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine (PubChem CID 73352610) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine
PubChem CID73352610
Molecular FormulaC25H30ClN5O2
Molecular Weight468.00 g/mol
Exact Mass467.21
IUPAC NameN-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine
SMILESCCCN1CCC(CNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H30ClN5O2/c1-2-13-29-14-11-19(12-15-29)16-27-17-21-18-30(23-7-9-24(10-8-23)31(32)33)28-25(21)20-3-5-22(26)6-4-20/h3-10,18-19,27H,2,11-17H2,1H3
InChIKeyMZCXTDCASPQJIT-UHFFFAOYSA-N
XLogP5.31
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine?
The IUPAC name of N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine (CID 73352610) is N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine is CCCN1CCC(CNCc2cn(-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]-1-(1-propylpiperidin-4-yl)methanamine?
The InChIKey is MZCXTDCASPQJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2/c1-2-13-29-14-11-19(12-15-29)16-27-17-21-18-30(23-7-9-24(10-8-23)31(32)33)28-25(21)20-3-5-22(26)6-4-20/h3-10,18-19,27H,2,11-17H2,1H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine?
N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine has a molecular weight of 468.00 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine is sourced from PubChem (CID 73352610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).