ethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate

C23H30ClN3O3 — CID 24817081

IUPACethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate
SMILESCCCc1cc(C(=O)N2CCCC(Cc3cccc(Cl)c3)(C(=O)OCC)C2)n(C)n1
InChIInChI=1S/C23H30ClN3O3/c1-4-8-19-14-20(26(3)25-19)21(28)27-12-7-11-23(16-27,22(29)30-5-2)15-17-9-6-10-18(24)13-17/h6,9-10,13-14H,4-5,7-8,11-12,15-16H2,1-3H3
InChIKeyABAHLQFFFXVQLD-UHFFFAOYSA-N
MW431.96 g/mol
LogP4.05
Rot. Bonds7

About ethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate

ethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate (PubChem CID 24817081) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate
PubChem CID24817081
Molecular FormulaC23H30ClN3O3
Molecular Weight431.96 g/mol
Exact Mass431.20
IUPAC Nameethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate
SMILESCCCc1cc(C(=O)N2CCCC(Cc3cccc(Cl)c3)(C(=O)OCC)C2)n(C)n1
InChIInChI=1S/C23H30ClN3O3/c1-4-8-19-14-20(26(3)25-19)21(28)27-12-7-11-23(16-27,22(29)30-5-2)15-17-9-6-10-18(24)13-17/h6,9-10,13-14H,4-5,7-8,11-12,15-16H2,1-3H3
InChIKeyABAHLQFFFXVQLD-UHFFFAOYSA-N
XLogP4.05
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 2813429
Ethyl 3-(3-chlorobenzyl)-1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinecarboxylate
CID 16188956
ethyl 3-(2-methylbenzyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate
CID 16190792
ethyl 3-(3-chlorobenzyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate
CID 24793897
[1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(4-fluorobenzyl)-3-piperidinyl]methanol
CID 24816680
ethyl 1-{[1-benzyl-3-(tert-butyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinecarboxylate
CID 2813190
ethyl 1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate
CID 16191133
ethyl 1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylate
CID 16192152
ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
CID 24791383
ethyl 3-(3-chlorobenzyl)-1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate
CID 24792926
[3-(Hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
CID 24793119
ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 24817198

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate (CID 24817081) is ethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate is CCCc1cc(C(=O)N2CCCC(Cc3cccc(Cl)c3)(C(=O)OCC)C2)n(C)n1.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate?
The InChIKey is ABAHLQFFFXVQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3/c1-4-8-19-14-20(26(3)25-19)21(28)27-12-7-11-23(16-27,22(29)30-5-2)15-17-9-6-10-18(24)13-17/h6,9-10,13-14H,4-5,7-8,11-12,15-16H2,1-3H3.
What are the key properties of ethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate?
ethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate has a molecular weight of 431.96 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-3-propylpyrazole-5-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 24817081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).