N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine

C15H26ClN5 — CID 114658176

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(Cl)cnn1CC)C1CN2CCN1CC2
InChIInChI=1S/C15H26ClN5/c1-3-5-17-14(15-12(16)10-18-21(15)4-2)13-11-19-6-8-20(13)9-7-19/h10,13-14,17H,3-9,11H2,1-2H3
InChIKeyVVUMWERIJZGUDA-UHFFFAOYSA-N
MW311.86 g/mol
LogP1.60
Rot. Bonds6

About N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine

N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine (PubChem CID 114658176) has the molecular formula C15H26ClN5 and a molecular weight of 311.86 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine
PubChem CID114658176
Molecular FormulaC15H26ClN5
Molecular Weight311.86 g/mol
Exact Mass311.19
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(Cl)cnn1CC)C1CN2CCN1CC2
InChIInChI=1S/C15H26ClN5/c1-3-5-17-14(15-12(16)10-18-21(15)4-2)13-11-19-6-8-20(13)9-7-19/h10,13-14,17H,3-9,11H2,1-2H3
InChIKeyVVUMWERIJZGUDA-UHFFFAOYSA-N
XLogP1.60
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chloro-1-ethylpyrazol-5-yl)-cyclobutylmethyl]propan-1-amine
CID 114653224
N-[3-bicyclo[3.1.0]hexanyl-(4-chloro-1-ethylpyrazol-5-yl)methyl]propan-1-amine
CID 105040488
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 79960941
N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105183177
[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]hydrazine
CID 105249908
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-ethylpyrazol-5-yl)-3-cyclopentyl-N-propylpropan-1-amine
CID 105040614
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 79974780
1-(4-chloro-1-ethylpyrazol-5-yl)-3-propoxy-N-propylpropan-1-amine
CID 105183176
N-[(4-chloro-1-propylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 114649242
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine
CID 79974601
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methoxyphenyl)methyl]propan-1-amine
CID 79960983

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine (CID 114658176) is N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine is CCCNC(c1c(Cl)cnn1CC)C1CN2CCN1CC2.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine?
The InChIKey is VVUMWERIJZGUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN5/c1-3-5-17-14(15-12(16)10-18-21(15)4-2)13-11-19-6-8-20(13)9-7-19/h10,13-14,17H,3-9,11H2,1-2H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine?
N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine has a molecular weight of 311.86 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 114658176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).