[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine

C13H23ClN6O — CID 105249908

IUPAC[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine
SMILESCOCCn1ncc(Cl)c1C(NN)C1CN2CCN1CC2
InChIInChI=1S/C13H23ClN6O/c1-21-7-6-20-13(10(14)8-16-20)12(17-15)11-9-18-2-4-19(11)5-3-18/h8,11-12,17H,2-7,9,15H2,1H3
InChIKeyAFFKRPWWBWBWHR-UHFFFAOYSA-N
MW314.82 g/mol
LogP-0.31
Rot. Bonds6

About [[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine

[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine (PubChem CID 105249908) has the molecular formula C13H23ClN6O and a molecular weight of 314.82 g/mol. Its IUPAC name is [[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine.

Molecular Properties

Compound Name[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine
PubChem CID105249908
Molecular FormulaC13H23ClN6O
Molecular Weight314.82 g/mol
Exact Mass314.16
IUPAC Name[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine
SMILESCOCCn1ncc(Cl)c1C(NN)C1CN2CCN1CC2
InChIInChI=1S/C13H23ClN6O/c1-21-7-6-20-13(10(14)8-16-20)12(17-15)11-9-18-2-4-19(11)5-3-18/h8,11-12,17H,2-7,9,15H2,1H3
InChIKeyAFFKRPWWBWBWHR-UHFFFAOYSA-N
XLogP-0.31
TPSA71.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-cyclopentylmethyl]hydrazine
CID 105204303
[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(oxan-2-yl)methyl]hydrazine
CID 105342345
N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine
CID 114658176
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine
CID 114658152
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]butylhydrazine
CID 105202075
[1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-difluoroethyl]hydrazine
CID 105265036
[1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpentyl]hydrazine
CID 105342381
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methoxypentan-1-amine
CID 114661136
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanol
CID 114644706
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine
CID 114655310
[1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(oxolan-3-yl)ethyl]hydrazine
CID 105266007
[1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3,3,3-trifluoropropyl]hydrazine
CID 105205931

Frequently Asked Questions

What is the IUPAC name of [[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine?
The IUPAC name of [[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine (CID 105249908) is [[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine.
What is the SMILES notation for [[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine?
The canonical SMILES for [[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine is COCCn1ncc(Cl)c1C(NN)C1CN2CCN1CC2.
What is the InChIKey of [[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine?
The InChIKey is AFFKRPWWBWBWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN6O/c1-21-7-6-20-13(10(14)8-16-20)12(17-15)11-9-18-2-4-19(11)5-3-18/h8,11-12,17H,2-7,9,15H2,1H3.
What are the key properties of [[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine?
[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine has a molecular weight of 314.82 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine is sourced from PubChem (CID 105249908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).