oxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine

C18H23N3O4 — CID 67459493

IUPACoxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine
SMILESO=C(O)C(=O)O.c1ccc(-c2cnn(CCN3CCCCC3)c2)cc1
InChIInChI=1S/C16H21N3.C2H2O4/c1-3-7-15(8-4-1)16-13-17-19(14-16)12-11-18-9-5-2-6-10-18;3-1(4)2(5)6/h1,3-4,7-8,13-14H,2,5-6,9-12H2;(H,3,4)(H,5,6)
InChIKeyCKWDXHFDGLMTPB-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.19
Rot. Bonds4

About oxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine

oxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine (PubChem CID 67459493) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is oxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine.

Molecular Properties

Compound Nameoxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine
PubChem CID67459493
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nameoxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine
SMILESO=C(O)C(=O)O.c1ccc(-c2cnn(CCN3CCCCC3)c2)cc1
InChIInChI=1S/C16H21N3.C2H2O4/c1-3-7-15(8-4-1)16-13-17-19(14-16)12-11-18-9-5-2-6-10-18;3-1(4)2(5)6/h1,3-4,7-8,13-14H,2,5-6,9-12H2;(H,3,4)(H,5,6)
InChIKeyCKWDXHFDGLMTPB-UHFFFAOYSA-N
XLogP2.19
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-2-(4-phenylpyrazol-1-yl)ethanone
CID 63912454
5-(4-phenylpyrazol-1-yl)pentan-2-one
CID 55113154
1-(2-fluoroethyl)-4-phenylpyrazole
CID 23381768
1-[(4-phenylpyrazol-1-yl)methyl]-4-propylpiperazine
CID 71845676
2-[2-(4-phenylpyrazol-1-yl)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 138996560
3-bromo-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyridine
CID 67364972
4-(5-methylthiophen-2-yl)-1-(2-pyrrolidin-1-ylethyl)pyrazole
CID 163257389
10-(4-phenylpyrazol-1-yl)decan-1-amine
CID 150162722
2,2-dimethyl-N-[2-(4-phenylpyrazol-1-yl)ethyl]propanamide
CID 121020143
N-[2-(4-phenylpyrazol-1-yl)ethyl]cycloheptanamine
CID 62769581
2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid
CID 106714171
N-cyclopropyl-1-[(4-phenylpyrazol-1-yl)methyl]piperidine-4-carboxamide
CID 51097163

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine?
The IUPAC name of oxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine (CID 67459493) is oxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine.
What is the SMILES notation for oxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine?
The canonical SMILES for oxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine is O=C(O)C(=O)O.c1ccc(-c2cnn(CCN3CCCCC3)c2)cc1.
What is the InChIKey of oxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine?
The InChIKey is CKWDXHFDGLMTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3.C2H2O4/c1-3-7-15(8-4-1)16-13-17-19(14-16)12-11-18-9-5-2-6-10-18;3-1(4)2(5)6/h1,3-4,7-8,13-14H,2,5-6,9-12H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine?
oxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine has a molecular weight of 345.40 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine is sourced from PubChem (CID 67459493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).