methyl 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetate

C17H17N3O2S — CID 3773249

IUPACmethyl 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetate
SMILESCOC(=O)CSc1cc(C)nc2c(-c3ccccc3)c(C)nn12
InChIInChI=1S/C17H17N3O2S/c1-11-9-14(23-10-15(21)22-3)20-17(18-11)16(12(2)19-20)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3
InChIKeyKHZFKMLNPPRHPK-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.28
Rot. Bonds4

About methyl 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetate

methyl 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetate (PubChem CID 3773249) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetate
PubChem CID3773249
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Namemethyl 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetate
SMILESCOC(=O)CSc1cc(C)nc2c(-c3ccccc3)c(C)nn12
InChIInChI=1S/C17H17N3O2S/c1-11-9-14(23-10-15(21)22-3)20-17(18-11)16(12(2)19-20)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3
InChIKeyKHZFKMLNPPRHPK-UHFFFAOYSA-N
XLogP3.28
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[4-(Tert-butyl)phenyl]-2-methyl-5-(methylthio)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 2819124
7-Ethylsulfanyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 1988312
Ethyl 2-[(5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]acetate
CID 2813711
3-Oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)thio]butanoic acid ethyl ester
CID 2815914
{[5,7-Dimethyl-6-(3-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thio}acetic acid
CID 4079002
Methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199975
2-[[1-(4-Methylphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]thio]acetic acid ethyl ester
CID 655144
2-[(2,5-Dimethyl-3-phenyl-7-pyrazolo[1,5-a]pyrimidinyl)thio]acetonitrile
CID 665776
(5-Methyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-acetic acid methyl ester
CID 864706
(5-Methyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-acetic acid isopropyl ester
CID 864707
2-[3-(4-Chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetonitrile
CID 1835517
3-(4-Chlorophenyl)-2,5-dimethyl-7-(prop-2-en-1-ylsulfanyl)pyrazolo[1,5-a]pyrimidine
CID 1835590

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetate?
The IUPAC name of methyl 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetate (CID 3773249) is methyl 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetate is COC(=O)CSc1cc(C)nc2c(-c3ccccc3)c(C)nn12.
What is the InChIKey of methyl 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetate?
The InChIKey is KHZFKMLNPPRHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-11-9-14(23-10-15(21)22-3)20-17(18-11)16(12(2)19-20)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3.
What are the key properties of methyl 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetate?
methyl 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetate has a molecular weight of 327.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetate is sourced from PubChem (CID 3773249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).