1-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine

C21H36N4O — CID 70647998

IUPAC1-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine
SMILESC=C(C(C)C)N1CCN(CCOCc2ccn(C3CCCCC3)n2)CC1
InChIInChI=1S/C21H36N4O/c1-18(2)19(3)24-13-11-23(12-14-24)15-16-26-17-20-9-10-25(22-20)21-7-5-4-6-8-21/h9-10,18,21H,3-8,11-17H2,1-2H3
InChIKeyNWQYZISROABAJD-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.69
Rot. Bonds8

About 1-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine

1-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine (PubChem CID 70647998) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine.

Molecular Properties

Compound Name1-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine
PubChem CID70647998
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine
SMILESC=C(C(C)C)N1CCN(CCOCc2ccn(C3CCCCC3)n2)CC1
InChIInChI=1S/C21H36N4O/c1-18(2)19(3)24-13-11-23(12-14-24)15-16-26-17-20-9-10-25(22-20)21-7-5-4-6-8-21/h9-10,18,21H,3-8,11-17H2,1-2H3
InChIKeyNWQYZISROABAJD-UHFFFAOYSA-N
XLogP3.69
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine?
The IUPAC name of 1-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine (CID 70647998) is 1-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine.
What is the SMILES notation for 1-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine?
The canonical SMILES for 1-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine is C=C(C(C)C)N1CCN(CCOCc2ccn(C3CCCCC3)n2)CC1.
What is the InChIKey of 1-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine?
The InChIKey is NWQYZISROABAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-18(2)19(3)24-13-11-23(12-14-24)15-16-26-17-20-9-10-25(22-20)21-7-5-4-6-8-21/h9-10,18,21H,3-8,11-17H2,1-2H3.
What are the key properties of 1-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine?
1-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine has a molecular weight of 360.55 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine is sourced from PubChem (CID 70647998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).