3-methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one

C19H27N5O — CID 92578959

IUPAC3-methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2cc(-c3ccncc3)nn2C)CC1
InChIInChI=1S/C19H27N5O/c1-15(2)12-19(25)24-10-8-23(9-11-24)14-17-13-18(21-22(17)3)16-4-6-20-7-5-16/h4-7,13,15H,8-12,14H2,1-3H3
InChIKeyPQBCRWPTSWDFLM-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.17
Rot. Bonds5

About 3-methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one

3-methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 92578959) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one
PubChem CID92578959
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name3-methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2cc(-c3ccncc3)nn2C)CC1
InChIInChI=1S/C19H27N5O/c1-15(2)12-19(25)24-10-8-23(9-11-24)14-17-13-18(21-22(17)3)16-4-6-20-7-5-16/h4-7,13,15H,8-12,14H2,1-3H3
InChIKeyPQBCRWPTSWDFLM-UHFFFAOYSA-N
XLogP2.17
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one (CID 92578959) is 3-methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one is CC(C)CC(=O)N1CCN(Cc2cc(-c3ccncc3)nn2C)CC1.
What is the InChIKey of 3-methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is PQBCRWPTSWDFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-15(2)12-19(25)24-10-8-23(9-11-24)14-17-13-18(21-22(17)3)16-4-6-20-7-5-16/h4-7,13,15H,8-12,14H2,1-3H3.
What are the key properties of 3-methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one?
3-methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 341.46 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 92578959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).