7-methyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C20H14F3N5S — CID 58878234

IUPAC7-methyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)nc2c(C#N)c(CCc3csc(-c4ccccc4)n3)nn12
InChIInChI=1S/C20H14F3N5S/c1-12-9-17(20(21,22)23)26-18-15(10-24)16(27-28(12)18)8-7-14-11-29-19(25-14)13-5-3-2-4-6-13/h2-6,9,11H,7-8H2,1H3
InChIKeyJNSIIRKJOILPPK-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.84
Rot. Bonds4

About 7-methyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-methyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 58878234) has the molecular formula C20H14F3N5S and a molecular weight of 413.43 g/mol. Its IUPAC name is 7-methyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID58878234
Molecular FormulaC20H14F3N5S
Molecular Weight413.43 g/mol
Exact Mass413.09
IUPAC Name7-methyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)nc2c(C#N)c(CCc3csc(-c4ccccc4)n3)nn12
InChIInChI=1S/C20H14F3N5S/c1-12-9-17(20(21,22)23)26-18-15(10-24)16(27-28(12)18)8-7-14-11-29-19(25-14)13-5-3-2-4-6-13/h2-6,9,11H,7-8H2,1H3
InChIKeyJNSIIRKJOILPPK-UHFFFAOYSA-N
XLogP4.84
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-methyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 58878234) is 7-methyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-methyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-methyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1cc(C(F)(F)F)nc2c(C#N)c(CCc3csc(-c4ccccc4)n3)nn12.
What is the InChIKey of 7-methyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is JNSIIRKJOILPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5S/c1-12-9-17(20(21,22)23)26-18-15(10-24)16(27-28(12)18)8-7-14-11-29-19(25-14)13-5-3-2-4-6-13/h2-6,9,11H,7-8H2,1H3.
What are the key properties of 7-methyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-methyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 413.43 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 58878234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).