N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine

C15H27Cl2N3 — CID 106117116

IUPACN-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine
SMILESCCCC(CCCl)CNCc1c(Cl)c(CC)nn1CC
InChIInChI=1S/C15H27Cl2N3/c1-4-7-12(8-9-16)10-18-11-14-15(17)13(5-2)19-20(14)6-3/h12,18H,4-11H2,1-3H3
InChIKeyFMCGNARUDJYQEV-UHFFFAOYSA-N
MW320.31 g/mol
LogP4.25
Rot. Bonds10

About N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine

N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine (PubChem CID 106117116) has the molecular formula C15H27Cl2N3 and a molecular weight of 320.31 g/mol. Its IUPAC name is N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine
PubChem CID106117116
Molecular FormulaC15H27Cl2N3
Molecular Weight320.31 g/mol
Exact Mass319.16
IUPAC NameN-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine
SMILESCCCC(CCCl)CNCc1c(Cl)c(CC)nn1CC
InChIInChI=1S/C15H27Cl2N3/c1-4-7-12(8-9-16)10-18-11-14-15(17)13(5-2)19-20(14)6-3/h12,18H,4-11H2,1-3H3
InChIKeyFMCGNARUDJYQEV-UHFFFAOYSA-N
XLogP4.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]pentan-2-ol
CID 114147580
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine
CID 107815099
methyl 2-bromo-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]propanoate
CID 103492239
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]pentan-2-ol
CID 113495772
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293882
1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 115455672
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186716
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine
CID 113494675
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104808
[1-[[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]methyl]cyclohexyl]methanol
CID 103966491
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-4-methoxybutan-1-ol
CID 106159888
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
CID 106046742

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine?
The IUPAC name of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine (CID 106117116) is N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine.
What is the SMILES notation for N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine?
The canonical SMILES for N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine is CCCC(CCCl)CNCc1c(Cl)c(CC)nn1CC.
What is the InChIKey of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine?
The InChIKey is FMCGNARUDJYQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27Cl2N3/c1-4-7-12(8-9-16)10-18-11-14-15(17)13(5-2)19-20(14)6-3/h12,18H,4-11H2,1-3H3.
What are the key properties of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine?
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine has a molecular weight of 320.31 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine is sourced from PubChem (CID 106117116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).