N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine

C16H22ClN5 — CID 75440527

IUPACN-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine
SMILESCN1CCN(c2cccc(Cl)c2CNc2cnn(C)c2)CC1
InChIInChI=1S/C16H22ClN5/c1-20-6-8-22(9-7-20)16-5-3-4-15(17)14(16)11-18-13-10-19-21(2)12-13/h3-5,10,12,18H,6-9,11H2,1-2H3
InChIKeyYMQHDZHICVWLNG-UHFFFAOYSA-N
MW319.84 g/mol
LogP2.44
Rot. Bonds4

About N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine

N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine (PubChem CID 75440527) has the molecular formula C16H22ClN5 and a molecular weight of 319.84 g/mol. Its IUPAC name is N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine
PubChem CID75440527
Molecular FormulaC16H22ClN5
Molecular Weight319.84 g/mol
Exact Mass319.16
IUPAC NameN-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine
SMILESCN1CCN(c2cccc(Cl)c2CNc2cnn(C)c2)CC1
InChIInChI=1S/C16H22ClN5/c1-20-6-8-22(9-7-20)16-5-3-4-15(17)14(16)11-18-13-10-19-21(2)12-13/h3-5,10,12,18H,6-9,11H2,1-2H3
InChIKeyYMQHDZHICVWLNG-UHFFFAOYSA-N
XLogP2.44
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine?
The IUPAC name of N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine (CID 75440527) is N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine?
The canonical SMILES for N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine is CN1CCN(c2cccc(Cl)c2CNc2cnn(C)c2)CC1.
What is the InChIKey of N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine?
The InChIKey is YMQHDZHICVWLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5/c1-20-6-8-22(9-7-20)16-5-3-4-15(17)14(16)11-18-13-10-19-21(2)12-13/h3-5,10,12,18H,6-9,11H2,1-2H3.
What are the key properties of N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine?
N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine has a molecular weight of 319.84 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylpyrazol-4-amine is sourced from PubChem (CID 75440527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).