7-(4-tert-butylphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile

C19H20N4S — CID 2819124

IUPAC7-(4-tert-butylphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCSc1nc2cc(C)nn2c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIInChI=1S/C19H20N4S/c1-12-10-16-21-18(24-5)15(11-20)17(23(16)22-12)13-6-8-14(9-7-13)19(2,3)4/h6-10H,1-5H3
InChIKeyILLLLPHMBGJKQY-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.60
Rot. Bonds2

About 7-(4-tert-butylphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile

7-(4-tert-butylphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 2819124) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(4-tert-butylphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID2819124
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC Name7-(4-tert-butylphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCSc1nc2cc(C)nn2c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIInChI=1S/C19H20N4S/c1-12-10-16-21-18(24-5)15(11-20)17(23(16)22-12)13-6-8-14(9-7-13)19(2,3)4/h6-10H,1-5H3
InChIKeyILLLLPHMBGJKQY-UHFFFAOYSA-N
XLogP4.60
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(4-tert-butylphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile (CID 2819124) is 7-(4-tert-butylphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(4-tert-butylphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(4-tert-butylphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile is CSc1nc2cc(C)nn2c(-c2ccc(C(C)(C)C)cc2)c1C#N.
What is the InChIKey of 7-(4-tert-butylphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is ILLLLPHMBGJKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S/c1-12-10-16-21-18(24-5)15(11-20)17(23(16)22-12)13-6-8-14(9-7-13)19(2,3)4/h6-10H,1-5H3.
What are the key properties of 7-(4-tert-butylphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
7-(4-tert-butylphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 336.46 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenyl)-2-methyl-5-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 2819124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).