2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine

C12H23ClN4O — CID 114662832

IUPAC2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCc1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C12H23ClN4O/c1-16(2)7-8-17-12(11(13)10-15-17)4-5-14-6-9-18-3/h10,14H,4-9H2,1-3H3
InChIKeyNKVBVODCGQTOST-UHFFFAOYSA-N
MW274.80 g/mol
LogP0.88
Rot. Bonds9

About 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine

2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine (PubChem CID 114662832) has the molecular formula C12H23ClN4O and a molecular weight of 274.80 g/mol. Its IUPAC name is 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound Name2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine
PubChem CID114662832
Molecular FormulaC12H23ClN4O
Molecular Weight274.80 g/mol
Exact Mass274.16
IUPAC Name2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCc1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C12H23ClN4O/c1-16(2)7-8-17-12(11(13)10-15-17)4-5-14-6-9-18-3/h10,14H,4-9H2,1-3H3
InChIKeyNKVBVODCGQTOST-UHFFFAOYSA-N
XLogP0.88
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methyl]-2-methoxyethanamine
CID 114652225
3-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-N-(2-methoxyethyl)propan-1-amine
CID 114664032
N-[(4-chloro-1-propylpyrazol-5-yl)methyl]-2-methoxyethanamine
CID 114652221
4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one
CID 114663500
2-[5-(aminomethyl)-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114652025
2-(4-bromo-1-propylpyrazol-5-yl)-N-(2-methoxyethyl)ethanamine
CID 114662830
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxypropan-1-one
CID 114639468
4-bromo-2-[2-(dimethylamino)ethyl]-5-[2-(2-methoxyethylamino)ethylamino]pyridazin-3-one
CID 114447121
2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]ethanol
CID 114662418
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde
CID 114662453
2-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)ethanamine
CID 114662838
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-3-amine
CID 114663857

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine?
The IUPAC name of 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine (CID 114662832) is 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine is COCCNCCc1c(Cl)cnn1CCN(C)C.
What is the InChIKey of 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine?
The InChIKey is NKVBVODCGQTOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN4O/c1-16(2)7-8-17-12(11(13)10-15-17)4-5-14-6-9-18-3/h10,14H,4-9H2,1-3H3.
What are the key properties of 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine?
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine has a molecular weight of 274.80 g/mol, XLogP of 0.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 114662832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).