ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate

C19H22ClN3O3 — CID 24791594

IUPACethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cn[nH]c2)C1
InChIInChI=1S/C19H22ClN3O3/c1-2-26-18(25)19(10-14-5-3-6-16(20)9-14)7-4-8-23(13-19)17(24)15-11-21-22-12-15/h3,5-6,9,11-12H,2,4,7-8,10,13H2,1H3,(H,21,22)
InChIKeyZODJKQULMZCUCT-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.09
Rot. Bonds5

About ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate

ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate (PubChem CID 24791594) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate
PubChem CID24791594
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Nameethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cn[nH]c2)C1
InChIInChI=1S/C19H22ClN3O3/c1-2-26-18(25)19(10-14-5-3-6-16(20)9-14)7-4-8-23(13-19)17(24)15-11-21-22-12-15/h3,5-6,9,11-12H,2,4,7-8,10,13H2,1H3,(H,21,22)
InChIKeyZODJKQULMZCUCT-UHFFFAOYSA-N
XLogP3.09
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate (CID 24791594) is ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cn[nH]c2)C1.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate?
The InChIKey is ZODJKQULMZCUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-2-26-18(25)19(10-14-5-3-6-16(20)9-14)7-4-8-23(13-19)17(24)15-11-21-22-12-15/h3,5-6,9,11-12H,2,4,7-8,10,13H2,1H3,(H,21,22).
What are the key properties of ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate?
ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate has a molecular weight of 375.86 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 24791594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).