1-[4-[4-(1-cyclohexylpyrazol-3-yl)oxybutyl]piperazin-1-yl]ethanone;oxalic acid

C21H34N4O6 — CID 66608731

IUPAC1-[4-[4-(1-cyclohexylpyrazol-3-yl)oxybutyl]piperazin-1-yl]ethanone;oxalic acid
SMILESCC(=O)N1CCN(CCCCOc2ccn(C3CCCCC3)n2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H32N4O2.C2H2O4/c1-17(24)22-14-12-21(13-15-22)10-5-6-16-25-19-9-11-23(20-19)18-7-3-2-4-8-18;3-1(4)2(5)6/h9,11,18H,2-8,10,12-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyAOZZVQCAKBTSLH-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.87
Rot. Bonds7

About 1-[4-[4-(1-cyclohexylpyrazol-3-yl)oxybutyl]piperazin-1-yl]ethanone;oxalic acid

1-[4-[4-(1-cyclohexylpyrazol-3-yl)oxybutyl]piperazin-1-yl]ethanone;oxalic acid (PubChem CID 66608731) has the molecular formula C21H34N4O6 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[4-[4-(1-cyclohexylpyrazol-3-yl)oxybutyl]piperazin-1-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[4-(1-cyclohexylpyrazol-3-yl)oxybutyl]piperazin-1-yl]ethanone;oxalic acid
PubChem CID66608731
Molecular FormulaC21H34N4O6
Molecular Weight438.53 g/mol
Exact Mass438.25
IUPAC Name1-[4-[4-(1-cyclohexylpyrazol-3-yl)oxybutyl]piperazin-1-yl]ethanone;oxalic acid
SMILESCC(=O)N1CCN(CCCCOc2ccn(C3CCCCC3)n2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H32N4O2.C2H2O4/c1-17(24)22-14-12-21(13-15-22)10-5-6-16-25-19-9-11-23(20-19)18-7-3-2-4-8-18;3-1(4)2(5)6/h9,11,18H,2-8,10,12-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyAOZZVQCAKBTSLH-UHFFFAOYSA-N
XLogP1.87
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-cyclohexylpyrazol-3-yl)oxyethyl]-4-phenylpiperidine;oxalic acid
CID 66608253
2-(1-cyclohexylpyrazol-3-yl)oxy-2-methylpropanoic acid
CID 71387752
bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine
CID 71711950
oxalic acid;2-(4-pyrrolidin-1-ylbutoxy)pyrazolo[1,5-a]pyridine
CID 71711797
methyl 2-(1-cyclopropylpyrazol-3-yl)oxyacetate
CID 126662388
1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone
CID 24743842
1-cyclopentyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazole-3-carboxamide
CID 35535566
4-(1-cyclohexylpyrazol-3-yl)butan-2-one
CID 64783426
2-[4-[(1-cyclopentylpyrazol-3-yl)methyl]piperazin-1-yl]acetic acid
CID 64785188
1-[4-[3-(3-aminopyrazol-1-yl)propyl]piperazin-1-yl]ethanone
CID 55206182
oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone
CID 2950389
1-[4-[3-(4-benzoylphenoxy)propyl]piperazin-1-yl]ethanone
CID 59372963

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-cyclohexylpyrazol-3-yl)oxybutyl]piperazin-1-yl]ethanone;oxalic acid?
The IUPAC name of 1-[4-[4-(1-cyclohexylpyrazol-3-yl)oxybutyl]piperazin-1-yl]ethanone;oxalic acid (CID 66608731) is 1-[4-[4-(1-cyclohexylpyrazol-3-yl)oxybutyl]piperazin-1-yl]ethanone;oxalic acid.
What is the SMILES notation for 1-[4-[4-(1-cyclohexylpyrazol-3-yl)oxybutyl]piperazin-1-yl]ethanone;oxalic acid?
The canonical SMILES for 1-[4-[4-(1-cyclohexylpyrazol-3-yl)oxybutyl]piperazin-1-yl]ethanone;oxalic acid is CC(=O)N1CCN(CCCCOc2ccn(C3CCCCC3)n2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[4-(1-cyclohexylpyrazol-3-yl)oxybutyl]piperazin-1-yl]ethanone;oxalic acid?
The InChIKey is AOZZVQCAKBTSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.C2H2O4/c1-17(24)22-14-12-21(13-15-22)10-5-6-16-25-19-9-11-23(20-19)18-7-3-2-4-8-18;3-1(4)2(5)6/h9,11,18H,2-8,10,12-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[4-(1-cyclohexylpyrazol-3-yl)oxybutyl]piperazin-1-yl]ethanone;oxalic acid?
1-[4-[4-(1-cyclohexylpyrazol-3-yl)oxybutyl]piperazin-1-yl]ethanone;oxalic acid has a molecular weight of 438.53 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-cyclohexylpyrazol-3-yl)oxybutyl]piperazin-1-yl]ethanone;oxalic acid is sourced from PubChem (CID 66608731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).