1-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane

C35H45Cl3N6O4 — CID 160715594

IUPAC1-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane
SMILESC.CC(=O)N1CCC(C(=O)Cl)CC1.CC(=O)N1CCC(C(=O)N2N=CCC2c2ccc(Cl)cc2)CC1.Clc1ccc(C2CC=NN2)cc1
InChIInChI=1S/C17H20ClN3O2.C9H9ClN2.C8H12ClNO2.CH4/c1-12(22)20-10-7-14(8-11-20)17(23)21-16(6-9-19-21)13-2-4-15(18)5-3-13;10-8-3-1-7(2-4-8)9-5-6-11-12-9;1-6(11)10-4-2-7(3-5-10)8(9)12;/h2-5,9,14,16H,6-8,10-11H2,1H3;1-4,6,9,12H,5H2;7H,2-5H2,1H3;1H4
InChIKeyRSKSPVWRNJTZPR-UHFFFAOYSA-N
MW720.14 g/mol
LogP6.86
Rot. Bonds4

About 1-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane

1-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane (PubChem CID 160715594) has the molecular formula C35H45Cl3N6O4 and a molecular weight of 720.14 g/mol. Its IUPAC name is 1-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane.

Molecular Properties

Compound Name1-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane
PubChem CID160715594
Molecular FormulaC35H45Cl3N6O4
Molecular Weight720.14 g/mol
Exact Mass718.26
IUPAC Name1-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane
SMILESC.CC(=O)N1CCC(C(=O)Cl)CC1.CC(=O)N1CCC(C(=O)N2N=CCC2c2ccc(Cl)cc2)CC1.Clc1ccc(C2CC=NN2)cc1
InChIInChI=1S/C17H20ClN3O2.C9H9ClN2.C8H12ClNO2.CH4/c1-12(22)20-10-7-14(8-11-20)17(23)21-16(6-9-19-21)13-2-4-15(18)5-3-13;10-8-3-1-7(2-4-8)9-5-6-11-12-9;1-6(11)10-4-2-7(3-5-10)8(9)12;/h2-5,9,14,16H,6-8,10-11H2,1H3;1-4,6,9,12H,5H2;7H,2-5H2,1H3;1H4
InChIKeyRSKSPVWRNJTZPR-UHFFFAOYSA-N
XLogP6.86
TPSA114.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.14
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane 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-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane?
The IUPAC name of 1-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane (CID 160715594) is 1-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane.
What is the SMILES notation for 1-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane?
The canonical SMILES for 1-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane is C.CC(=O)N1CCC(C(=O)Cl)CC1.CC(=O)N1CCC(C(=O)N2N=CCC2c2ccc(Cl)cc2)CC1.Clc1ccc(C2CC=NN2)cc1.
What is the InChIKey of 1-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane?
The InChIKey is RSKSPVWRNJTZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2.C9H9ClN2.C8H12ClNO2.CH4/c1-12(22)20-10-7-14(8-11-20)17(23)21-16(6-9-19-21)13-2-4-15(18)5-3-13;10-8-3-1-7(2-4-8)9-5-6-11-12-9;1-6(11)10-4-2-7(3-5-10)8(9)12;/h2-5,9,14,16H,6-8,10-11H2,1H3;1-4,6,9,12H,5H2;7H,2-5H2,1H3;1H4.
What are the key properties of 1-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane?
1-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane has a molecular weight of 720.14 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylpiperidine-4-carbonyl chloride;5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole;1-[4-[3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]ethanone;methane is sourced from PubChem (CID 160715594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).