ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate;oxalic acid

C20H25N3O6 — CID 655847

IUPACethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate;oxalic acid
SMILESCCOC(=O)C1CCN(Cc2cn[nH]c2-c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H23N3O2.C2H2O4/c1-2-23-18(22)15-8-10-21(11-9-15)13-16-12-19-20-17(16)14-6-4-3-5-7-14;3-1(4)2(5)6/h3-7,12,15H,2,8-11,13H2,1H3,(H,19,20);(H,3,4)(H,5,6)
InChIKeyGVWUZPAXDZOOEN-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.01
Rot. Bonds5

About ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate;oxalic acid

ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate;oxalic acid (PubChem CID 655847) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate;oxalic acid
PubChem CID655847
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Nameethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate;oxalic acid
SMILESCCOC(=O)C1CCN(Cc2cn[nH]c2-c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H23N3O2.C2H2O4/c1-2-23-18(22)15-8-10-21(11-9-15)13-16-12-19-20-17(16)14-6-4-3-5-7-14;3-1(4)2(5)6/h3-7,12,15H,2,8-11,13H2,1H3,(H,19,20);(H,3,4)(H,5,6)
InChIKeyGVWUZPAXDZOOEN-UHFFFAOYSA-N
XLogP2.01
TPSA132.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{Benzyl-[5-(4-fluoro-phenyl)-1H-pyrazol-4-ylmethyl]-amino}-ethanol
CID 644634
1-(5-p-Tolyl-1H-pyrazol-4-ylmethyl)-piperidine-4-carboxylic acid ethyl ester
CID 645562
ethyl 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate
CID 16190101
ethyl 4-(cyclopropylmethyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 16191139
ethyl 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxylate
CID 16191558
ethyl 4-(2-phenylethyl)-1-(1H-pyrazol-3-ylmethyl)piperidine-4-carboxylate
CID 16188923
ethyl (1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)acetate
CID 16191045
ethyl 4-(3-phenylpropyl)-1-(1H-pyrazol-3-ylmethyl)-4-piperidinecarboxylate
CID 16191119
ethyl 4-(cyclopropylmethyl)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate
CID 16191209
ethyl 4-benzyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 16192232
ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 655848
ethyl 4-[(3-fluorophenyl)methyl]-1-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxylate
CID 42290780

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate;oxalic acid?
The IUPAC name of ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate;oxalic acid (CID 655847) is ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate;oxalic acid?
The canonical SMILES for ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate;oxalic acid is CCOC(=O)C1CCN(Cc2cn[nH]c2-c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate;oxalic acid?
The InChIKey is GVWUZPAXDZOOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.C2H2O4/c1-2-23-18(22)15-8-10-21(11-9-15)13-16-12-19-20-17(16)14-6-4-3-5-7-14;3-1(4)2(5)6/h3-7,12,15H,2,8-11,13H2,1H3,(H,19,20);(H,3,4)(H,5,6).
What are the key properties of ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate;oxalic acid?
ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate;oxalic acid has a molecular weight of 403.44 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate;oxalic acid is sourced from PubChem (CID 655847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).