1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine

C14H24ClN5 — CID 114658152

IUPAC1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine
SMILESCNC(c1c(Cl)cnn1C(C)C)C1CN2CCN1CC2
InChIInChI=1S/C14H24ClN5/c1-10(2)20-14(11(15)8-17-20)13(16-3)12-9-18-4-6-19(12)7-5-18/h8,10,12-13,16H,4-7,9H2,1-3H3
InChIKeyOOJSDYSXLHYGQQ-UHFFFAOYSA-N
MW297.83 g/mol
LogP1.38
Rot. Bonds4

About 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine (PubChem CID 114658152) has the molecular formula C14H24ClN5 and a molecular weight of 297.83 g/mol. Its IUPAC name is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine
PubChem CID114658152
Molecular FormulaC14H24ClN5
Molecular Weight297.83 g/mol
Exact Mass297.17
IUPAC Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine
SMILESCNC(c1c(Cl)cnn1C(C)C)C1CN2CCN1CC2
InChIInChI=1S/C14H24ClN5/c1-10(2)20-14(11(15)8-17-20)13(16-3)12-9-18-4-6-19(12)7-5-18/h8,10,12-13,16H,4-7,9H2,1-3H3
InChIKeyOOJSDYSXLHYGQQ-UHFFFAOYSA-N
XLogP1.38
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine
CID 114655530
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 114658168
[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine
CID 105249908
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-(3-ethylcyclopentyl)-N-methylmethanamine
CID 114655712
[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-propan-2-ylmorpholin-2-yl)methyl]hydrazine
CID 105248212
[(4-chloro-1-propan-2-ylpyrazol-5-yl)-cyclohexylmethyl]hydrazine
CID 105201958
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(1-methylcyclohexyl)methanamine
CID 106830598
[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]hydrazine
CID 105245184
[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5-methyloxolan-2-yl)methyl]hydrazine
CID 105336884
[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(thiolan-2-yl)methyl]hydrazine
CID 105255597
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-propan-2-yloxyethanamine
CID 105183622

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine (CID 114658152) is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine is CNC(c1c(Cl)cnn1C(C)C)C1CN2CCN1CC2.
What is the InChIKey of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine?
The InChIKey is OOJSDYSXLHYGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN5/c1-10(2)20-14(11(15)8-17-20)13(16-3)12-9-18-4-6-19(12)7-5-18/h8,10,12-13,16H,4-7,9H2,1-3H3.
What are the key properties of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine?
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine has a molecular weight of 297.83 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine is sourced from PubChem (CID 114658152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).