ethyl 1-[1-(2-chloroacetyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate

C25H26ClN3O4 — CID 155562780

IUPACethyl 1-[1-(2-chloroacetyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)nn1C1CCCN(C(=O)CCl)C1
InChIInChI=1S/C25H26ClN3O4/c1-2-32-25(31)23-15-22(27-29(23)19-7-6-14-28(17-19)24(30)16-26)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20/h3-5,8-13,15,19H,2,6-7,14,16-17H2,1H3
InChIKeyGLGXTLLJCXESGD-UHFFFAOYSA-N
MW467.95 g/mol
LogP4.92
Rot. Bonds7

About ethyl 1-[1-(2-chloroacetyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate

ethyl 1-[1-(2-chloroacetyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate (PubChem CID 155562780) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is ethyl 1-[1-(2-chloroacetyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2-chloroacetyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
PubChem CID155562780
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Nameethyl 1-[1-(2-chloroacetyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)nn1C1CCCN(C(=O)CCl)C1
InChIInChI=1S/C25H26ClN3O4/c1-2-32-25(31)23-15-22(27-29(23)19-7-6-14-28(17-19)24(30)16-26)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20/h3-5,8-13,15,19H,2,6-7,14,16-17H2,1H3
InChIKeyGLGXTLLJCXESGD-UHFFFAOYSA-N
XLogP4.92
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 15991002
5-(4-fluorophenyl)-2-(p-tolyloxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 57410027
5-(4-Methylphenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973913
Ethyl 1-[[3-[(2-chloroacetyl)amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
CID 141741220
Ethyl 1-[[4-[(2-chloroacetyl)amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
CID 141741256
Methyl 5-(4-methoxybenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475683
2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]-N-(4-methoxybenzyl)acetamide
CID 16028260
Ethyl 4-{2-[2-(4-methoxyphenyl)-7-methyl-4-oxo-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]acetyl}piperazine-1-carboxylate
CID 24791916
ethyl 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate
CID 24817499
Ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
CID 42601288
Ethyl 1-benzyl-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate
CID 118736175
Ethyl 5-[4-(cyclohexylcarbamoyloxy)phenyl]-1-methylpyrazole-3-carboxylate
CID 118736176

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2-chloroacetyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[1-(2-chloroacetyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate (CID 155562780) is ethyl 1-[1-(2-chloroacetyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2-chloroacetyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[1-(2-chloroacetyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)nn1C1CCCN(C(=O)CCl)C1.
What is the InChIKey of ethyl 1-[1-(2-chloroacetyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate?
The InChIKey is GLGXTLLJCXESGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-2-32-25(31)23-15-22(27-29(23)19-7-6-14-28(17-19)24(30)16-26)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20/h3-5,8-13,15,19H,2,6-7,14,16-17H2,1H3.
What are the key properties of ethyl 1-[1-(2-chloroacetyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate?
ethyl 1-[1-(2-chloroacetyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate has a molecular weight of 467.95 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2-chloroacetyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 155562780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).