2-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone

C15H26ClN5O — CID 56799649

IUPAC2-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(C)c1nn(C)c(Cl)c1CNCC(=O)N1CCN(C)CC1
InChIInChI=1S/C15H26ClN5O/c1-11(2)14-12(15(16)20(4)18-14)9-17-10-13(22)21-7-5-19(3)6-8-21/h11,17H,5-10H2,1-4H3
InChIKeyMIDDGGDUGGYTFB-UHFFFAOYSA-N
MW327.86 g/mol
LogP1.06
Rot. Bonds5

About 2-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone

2-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 56799649) has the molecular formula C15H26ClN5O and a molecular weight of 327.86 g/mol. Its IUPAC name is 2-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID56799649
Molecular FormulaC15H26ClN5O
Molecular Weight327.86 g/mol
Exact Mass327.18
IUPAC Name2-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(C)c1nn(C)c(Cl)c1CNCC(=O)N1CCN(C)CC1
InChIInChI=1S/C15H26ClN5O/c1-11(2)14-12(15(16)20(4)18-14)9-17-10-13(22)21-7-5-19(3)6-8-21/h11,17H,5-10H2,1-4H3
InChIKeyMIDDGGDUGGYTFB-UHFFFAOYSA-N
XLogP1.06
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone (CID 56799649) is 2-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone is CC(C)c1nn(C)c(Cl)c1CNCC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is MIDDGGDUGGYTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN5O/c1-11(2)14-12(15(16)20(4)18-14)9-17-10-13(22)21-7-5-19(3)6-8-21/h11,17H,5-10H2,1-4H3.
What are the key properties of 2-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 327.86 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 56799649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).