2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C20H27ClN6OS — CID 133361899

IUPAC2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCCC3c3c(C)nn(CC(C)C)c3Cl)sc2n1
InChIInChI=1S/C20H27ClN6OS/c1-5-7-14-10-16(28)27-19(22-14)29-20(24-27)25-9-6-8-15(25)17-13(4)23-26(18(17)21)11-12(2)3/h10,12,15H,5-9,11H2,1-4H3
InChIKeyCLRQPXLFVNGDBM-UHFFFAOYSA-N
MW435.00 g/mol
LogP4.26
Rot. Bonds6

About 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133361899) has the molecular formula C20H27ClN6OS and a molecular weight of 435.00 g/mol. Its IUPAC name is 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133361899
Molecular FormulaC20H27ClN6OS
Molecular Weight435.00 g/mol
Exact Mass434.17
IUPAC Name2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCCC3c3c(C)nn(CC(C)C)c3Cl)sc2n1
InChIInChI=1S/C20H27ClN6OS/c1-5-7-14-10-16(28)27-19(22-14)29-20(24-27)25-9-6-8-15(25)17-13(4)23-26(18(17)21)11-12(2)3/h10,12,15H,5-9,11H2,1-4H3
InChIKeyCLRQPXLFVNGDBM-UHFFFAOYSA-N
XLogP4.26
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.00
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-ethyl-2-methylpyrimidine
CID 133472487
2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 166278873
methyl 6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazine-2-carboxylate
CID 167815516
3-bromo-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-2-methylpyridine
CID 167978780
(2R)-N-(2,6-dimethylphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 92901631
2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 148769601
N-butan-2-yl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20893297
2-(2-azabicyclo[2.2.1]heptan-2-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133271674
2-(4-methoxypiperidin-1-yl)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 87013623
2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine
CID 167792605
4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 167921473
(2R)-N-(4-methoxyphenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 92901629

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133361899) is 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(N3CCCC3c3c(C)nn(CC(C)C)c3Cl)sc2n1.
What is the InChIKey of 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CLRQPXLFVNGDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6OS/c1-5-7-14-10-16(28)27-19(22-14)29-20(24-27)25-9-6-8-15(25)17-13(4)23-26(18(17)21)11-12(2)3/h10,12,15H,5-9,11H2,1-4H3.
What are the key properties of 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 435.00 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133361899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).