7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H22N6OS — CID 124754943

IUPAC7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3CC[C@@H](n4nc(C)cc4C)C3)nc2s1
InChIInChI=1S/C17H22N6OS/c1-4-15-20-23-16(24)8-13(18-17(23)25-15)9-21-6-5-14(10-21)22-12(3)7-11(2)19-22/h7-8,14H,4-6,9-10H2,1-3H3/t14-/m1/s1
InChIKeyPGVLYOUQGCTYLY-CQSZACIVSA-N
MW358.47 g/mol
LogP1.97
Rot. Bonds4

About 7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 124754943) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID124754943
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC Name7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3CC[C@@H](n4nc(C)cc4C)C3)nc2s1
InChIInChI=1S/C17H22N6OS/c1-4-15-20-23-16(24)8-13(18-17(23)25-15)9-21-6-5-14(10-21)22-12(3)7-11(2)19-22/h7-8,14H,4-6,9-10H2,1-3H3/t14-/m1/s1
InChIKeyPGVLYOUQGCTYLY-CQSZACIVSA-N
XLogP1.97
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 124754943) is 7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN3CC[C@@H](n4nc(C)cc4C)C3)nc2s1.
What is the InChIKey of 7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PGVLYOUQGCTYLY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-4-15-20-23-16(24)8-13(18-17(23)25-15)9-21-6-5-14(10-21)22-12(3)7-11(2)19-22/h7-8,14H,4-6,9-10H2,1-3H3/t14-/m1/s1.
What are the key properties of 7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 358.47 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 124754943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).