1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine

C27H32ClN3 — CID 66546503

IUPAC1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine
SMILESCC(C)c1cc(CCCCC2=CCN(c3ccc(Cl)cc3)CC2)n(-c2ccccc2)n1
InChIInChI=1S/C27H32ClN3/c1-21(2)27-20-26(31(29-27)25-9-4-3-5-10-25)11-7-6-8-22-16-18-30(19-17-22)24-14-12-23(28)13-15-24/h3-5,9-10,12-16,20-21H,6-8,11,17-19H2,1-2H3
InChIKeyOWPAXTKAQGWFSC-UHFFFAOYSA-N
MW434.03 g/mol
LogP7.20
Rot. Bonds8

About 1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine

1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine (PubChem CID 66546503) has the molecular formula C27H32ClN3 and a molecular weight of 434.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine
PubChem CID66546503
Molecular FormulaC27H32ClN3
Molecular Weight434.03 g/mol
Exact Mass433.23
IUPAC Name1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine
SMILESCC(C)c1cc(CCCCC2=CCN(c3ccc(Cl)cc3)CC2)n(-c2ccccc2)n1
InChIInChI=1S/C27H32ClN3/c1-21(2)27-20-26(31(29-27)25-9-4-3-5-10-25)11-7-6-8-22-16-18-30(19-17-22)24-14-12-23(28)13-15-24/h3-5,9-10,12-16,20-21H,6-8,11,17-19H2,1-2H3
InChIKeyOWPAXTKAQGWFSC-UHFFFAOYSA-N
XLogP7.20
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.03
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine 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 1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine (CID 66546503) is 1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine is CC(C)c1cc(CCCCC2=CCN(c3ccc(Cl)cc3)CC2)n(-c2ccccc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine?
The InChIKey is OWPAXTKAQGWFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3/c1-21(2)27-20-26(31(29-27)25-9-4-3-5-10-25)11-7-6-8-22-16-18-30(19-17-22)24-14-12-23(28)13-15-24/h3-5,9-10,12-16,20-21H,6-8,11,17-19H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine?
1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine has a molecular weight of 434.03 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[4-(1-phenyl-3-propan-2-ylpyrazol-5-yl)butyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 66546503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).