(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C19H17N5O3S — CID 8882174

IUPAC(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)c3c(C)nn(-c4ccccc4)c3C)sc2n1
InChIInChI=1S/C19H17N5O3S/c1-11-9-16(25)24-19(20-11)28-15(22-24)10-27-18(26)17-12(2)21-23(13(17)3)14-7-5-4-6-8-14/h4-9H,10H2,1-3H3
InChIKeyYLZXSOYZLCSHEA-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.62
Rot. Bonds4

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 8882174) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID8882174
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)c3c(C)nn(-c4ccccc4)c3C)sc2n1
InChIInChI=1S/C19H17N5O3S/c1-11-9-16(25)24-19(20-11)28-15(22-24)10-27-18(26)17-12(2)21-23(13(17)3)14-7-5-4-6-8-14/h4-9H,10H2,1-3H3
InChIKeyYLZXSOYZLCSHEA-UHFFFAOYSA-N
XLogP2.62
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.62
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 4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxylate
CID 9309332
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 4-(5-methylpyrazol-1-yl)benzoate
CID 9382317
(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 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8943488
(4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913484
2-[[(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51642930
(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-ethoxy-4-methoxybenzoate
CID 8985546
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7891393
(5-acetyl-2-methoxyphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783540
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913575
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-(2-methylpropoxy)benzoate
CID 8957849

Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 8882174) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1cc(=O)n2nc(COC(=O)c3c(C)nn(-c4ccccc4)c3C)sc2n1.
What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is YLZXSOYZLCSHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-11-9-16(25)24-19(20-11)28-15(22-24)10-27-18(26)17-12(2)21-23(13(17)3)14-7-5-4-6-8-14/h4-9H,10H2,1-3H3.
What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 2.62, 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 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 8882174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).