1-[4-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone

C22H24N6O2S — CID 42499379

IUPAC1-[4-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C2CC2)CC1
InChIInChI=1S/C22H24N6O2S/c1-14-12-23-22(25-19(14)18-4-3-11-31-18)28-20(16-5-6-16)17(13-24-28)21(30)27-9-7-26(8-10-27)15(2)29/h3-4,11-13,16H,5-10H2,1-2H3
InChIKeyUXIADNREDYJVDE-UHFFFAOYSA-N
MW436.54 g/mol
LogP2.88
Rot. Bonds4

About 1-[4-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42499379) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-[4-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID42499379
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name1-[4-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C2CC2)CC1
InChIInChI=1S/C22H24N6O2S/c1-14-12-23-22(25-19(14)18-4-3-11-31-18)28-20(16-5-6-16)17(13-24-28)21(30)27-9-7-26(8-10-27)15(2)29/h3-4,11-13,16H,5-10H2,1-2H3
InChIKeyUXIADNREDYJVDE-UHFFFAOYSA-N
XLogP2.88
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone (CID 42499379) is 1-[4-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C2CC2)CC1.
What is the InChIKey of 1-[4-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is UXIADNREDYJVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-14-12-23-22(25-19(14)18-4-3-11-31-18)28-20(16-5-6-16)17(13-24-28)21(30)27-9-7-26(8-10-27)15(2)29/h3-4,11-13,16H,5-10H2,1-2H3.
What are the key properties of 1-[4-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 436.54 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42499379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).