1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one

C16H22N6O — CID 70702906

IUPAC1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cc(-n3ccc(C)n3)ncn2)CC1
InChIInChI=1S/C16H22N6O/c1-3-4-16(23)21-9-7-20(8-10-21)14-11-15(18-12-17-14)22-6-5-13(2)19-22/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyMVIMGEIXQFZRIQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.42
Rot. Bonds4

About 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one

1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 70702906) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
PubChem CID70702906
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cc(-n3ccc(C)n3)ncn2)CC1
InChIInChI=1S/C16H22N6O/c1-3-4-16(23)21-9-7-20(8-10-21)14-11-15(18-12-17-14)22-6-5-13(2)19-22/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyMVIMGEIXQFZRIQ-UHFFFAOYSA-N
XLogP1.42
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one (CID 70702906) is 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2cc(-n3ccc(C)n3)ncn2)CC1.
What is the InChIKey of 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The InChIKey is MVIMGEIXQFZRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-3-4-16(23)21-9-7-20(8-10-21)14-11-15(18-12-17-14)22-6-5-13(2)19-22/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 314.39 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 70702906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).