ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate

C23H32ClN3O2 — CID 42377746

IUPACethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate
SMILESCCCn1ncc(CN2CCC(Cc3ccc(Cl)cc3)(C(=O)OCC)CC2)c1C
InChIInChI=1S/C23H32ClN3O2/c1-4-12-27-18(3)20(16-25-27)17-26-13-10-23(11-14-26,22(28)29-5-2)15-19-6-8-21(24)9-7-19/h6-9,16H,4-5,10-15,17H2,1-3H3
InChIKeyCIZWVRJCEUETJG-UHFFFAOYSA-N
MW417.98 g/mol
LogP4.64
Rot. Bonds8

About ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate

ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate (PubChem CID 42377746) has the molecular formula C23H32ClN3O2 and a molecular weight of 417.98 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate
PubChem CID42377746
Molecular FormulaC23H32ClN3O2
Molecular Weight417.98 g/mol
Exact Mass417.22
IUPAC Nameethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate
SMILESCCCn1ncc(CN2CCC(Cc3ccc(Cl)cc3)(C(=O)OCC)CC2)c1C
InChIInChI=1S/C23H32ClN3O2/c1-4-12-27-18(3)20(16-25-27)17-26-13-10-23(11-14-26,22(28)29-5-2)15-19-6-8-21(24)9-7-19/h6-9,16H,4-5,10-15,17H2,1-3H3
InChIKeyCIZWVRJCEUETJG-UHFFFAOYSA-N
XLogP4.64
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 42286901
ethyl (3R)-3-(2-methoxyethyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 26329692
ethyl 4-[(4-chlorophenyl)methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 25452013
ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 70784822
ethyl 4-[(4-chlorophenyl)methyl]-1-(3-piperidin-1-ylpropanoyl)piperidine-4-carboxylate
CID 25488552
ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate
CID 45231554
ethyl 1-(benzylcarbamoyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
CID 26409521
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 164694592
1-(2-methoxyethyl)-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazine
CID 77098022
ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methoxybenzoyl)piperidine-4-carboxylate
CID 26325589
ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate
CID 42593773
ethyl 1-[(2-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 25455542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate (CID 42377746) is ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate is CCCn1ncc(CN2CCC(Cc3ccc(Cl)cc3)(C(=O)OCC)CC2)c1C.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate?
The InChIKey is CIZWVRJCEUETJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O2/c1-4-12-27-18(3)20(16-25-27)17-26-13-10-23(11-14-26,22(28)29-5-2)15-19-6-8-21(24)9-7-19/h6-9,16H,4-5,10-15,17H2,1-3H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate?
ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate has a molecular weight of 417.98 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42377746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).