N'-[[5-chloro-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine

C17H24ClFN4 — CID 166337049

IUPACN'-[[5-chloro-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)Cc1c(-c2ccccc2F)nn(C)c1Cl
InChIInChI=1S/C17H24ClFN4/c1-21(2)10-7-11-22(3)12-14-16(20-23(4)17(14)18)13-8-5-6-9-15(13)19/h5-6,8-9H,7,10-12H2,1-4H3
InChIKeyCJECTHWJDHQVAZ-UHFFFAOYSA-N
MW338.86 g/mol
LogP3.26
Rot. Bonds7

About N'-[[5-chloro-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[[5-chloro-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 166337049) has the molecular formula C17H24ClFN4 and a molecular weight of 338.86 g/mol. Its IUPAC name is N'-[[5-chloro-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[5-chloro-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID166337049
Molecular FormulaC17H24ClFN4
Molecular Weight338.86 g/mol
Exact Mass338.17
IUPAC NameN'-[[5-chloro-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)Cc1c(-c2ccccc2F)nn(C)c1Cl
InChIInChI=1S/C17H24ClFN4/c1-21(2)10-7-11-22(3)12-14-16(20-23(4)17(14)18)13-8-5-6-9-15(13)19/h5-6,8-9H,7,10-12H2,1-4H3
InChIKeyCJECTHWJDHQVAZ-UHFFFAOYSA-N
XLogP3.26
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-chloro-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[[5-chloro-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine (CID 166337049) is N'-[[5-chloro-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[[5-chloro-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[[5-chloro-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine is CN(C)CCCN(C)Cc1c(-c2ccccc2F)nn(C)c1Cl.
What is the InChIKey of N'-[[5-chloro-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is CJECTHWJDHQVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN4/c1-21(2)10-7-11-22(3)12-14-16(20-23(4)17(14)18)13-8-5-6-9-15(13)19/h5-6,8-9H,7,10-12H2,1-4H3.
What are the key properties of N'-[[5-chloro-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[[5-chloro-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 338.86 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-chloro-3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 166337049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).