(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate

C18H15N5O3S — CID 9382317

IUPAC(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1cc(=O)n2nc(COC(=O)c3ccc(-n4nccc4C)cc3)sc2n1
InChIInChI=1S/C18H15N5O3S/c1-11-9-16(24)23-18(20-11)27-15(21-23)10-26-17(25)13-3-5-14(6-4-13)22-12(2)7-8-19-22/h3-9H,10H2,1-2H3
InChIKeyUKWBLTRHOFHNAC-UHFFFAOYSA-N
MW381.42 g/mol
LogP2.31
Rot. Bonds4

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 9382317) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID9382317
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1cc(=O)n2nc(COC(=O)c3ccc(-n4nccc4C)cc3)sc2n1
InChIInChI=1S/C18H15N5O3S/c1-11-9-16(24)23-18(20-11)27-15(21-23)10-26-17(25)13-3-5-14(6-4-13)22-12(2)7-8-19-22/h3-9H,10H2,1-2H3
InChIKeyUKWBLTRHOFHNAC-UHFFFAOYSA-N
XLogP2.31
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(hydroxymethyl)benzoate
CID 8737378
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 8851267
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8882174
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 8985546
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropoxy)benzoate
CID 8957849
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate
CID 167936987
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylbenzoate
CID 8005030
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-pyrrol-1-ylbenzoate
CID 7632649
(2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate
CID 8641051
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
CID 9309332
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 6-chloro-4-oxochromene-2-carboxylate
CID 9310285
methyl 2-methyl-5-[[4-(5-methylpyrazol-1-yl)benzoyl]oxymethyl]furan-3-carboxylate
CID 8553043

Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate (CID 9382317) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate is Cc1cc(=O)n2nc(COC(=O)c3ccc(-n4nccc4C)cc3)sc2n1.
What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is UKWBLTRHOFHNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-11-9-16(24)23-18(20-11)27-15(21-23)10-26-17(25)13-3-5-14(6-4-13)22-12(2)7-8-19-22/h3-9H,10H2,1-2H3.
What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate?
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 381.42 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 9382317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).