4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile

C19H20N6O2S — CID 126750622

IUPAC4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
SMILESCCC1(C#N)CCN(C(=O)c2cnn(-c3nc4sccc4c(=O)[nH]3)c2C)CC1
InChIInChI=1S/C19H20N6O2S/c1-3-19(11-20)5-7-24(8-6-19)17(27)14-10-21-25(12(14)2)18-22-15(26)13-4-9-28-16(13)23-18/h4,9-10H,3,5-8H2,1-2H3,(H,22,23,26)
InChIKeyDGFLLVQNXWVXCX-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.63
Rot. Bonds3

About 4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile

4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile (PubChem CID 126750622) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
PubChem CID126750622
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
SMILESCCC1(C#N)CCN(C(=O)c2cnn(-c3nc4sccc4c(=O)[nH]3)c2C)CC1
InChIInChI=1S/C19H20N6O2S/c1-3-19(11-20)5-7-24(8-6-19)17(27)14-10-21-25(12(14)2)18-22-15(26)13-4-9-28-16(13)23-18/h4,9-10H,3,5-8H2,1-2H3,(H,22,23,26)
InChIKeyDGFLLVQNXWVXCX-UHFFFAOYSA-N
XLogP2.63
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile (CID 126750622) is 4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile is CCC1(C#N)CCN(C(=O)c2cnn(-c3nc4sccc4c(=O)[nH]3)c2C)CC1.
What is the InChIKey of 4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile?
The InChIKey is DGFLLVQNXWVXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-3-19(11-20)5-7-24(8-6-19)17(27)14-10-21-25(12(14)2)18-22-15(26)13-4-9-28-16(13)23-18/h4,9-10H,3,5-8H2,1-2H3,(H,22,23,26).
What are the key properties of 4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile?
4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile has a molecular weight of 396.48 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 126750622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).