5-(4-chloro-3-methylphenyl)-2-(cyanomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C17H9ClF3N5 — CID 67213484

IUPAC5-(4-chloro-3-methylphenyl)-2-(cyanomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1cc(-c2cc(C(F)(F)F)n3nc(CC#N)c(C#N)c3n2)ccc1Cl
InChIInChI=1S/C17H9ClF3N5/c1-9-6-10(2-3-12(9)18)14-7-15(17(19,20)21)26-16(24-14)11(8-23)13(25-26)4-5-22/h2-3,6-7H,4H2,1H3
InChIKeyYLHMJEZAZCJTAW-UHFFFAOYSA-N
MW375.74 g/mol
LogP4.31
Rot. Bonds2

About 5-(4-chloro-3-methylphenyl)-2-(cyanomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-(4-chloro-3-methylphenyl)-2-(cyanomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 67213484) has the molecular formula C17H9ClF3N5 and a molecular weight of 375.74 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenyl)-2-(cyanomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-chloro-3-methylphenyl)-2-(cyanomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID67213484
Molecular FormulaC17H9ClF3N5
Molecular Weight375.74 g/mol
Exact Mass375.05
IUPAC Name5-(4-chloro-3-methylphenyl)-2-(cyanomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1cc(-c2cc(C(F)(F)F)n3nc(CC#N)c(C#N)c3n2)ccc1Cl
InChIInChI=1S/C17H9ClF3N5/c1-9-6-10(2-3-12(9)18)14-7-15(17(19,20)21)26-16(24-14)11(8-23)13(25-26)4-5-22/h2-3,6-7H,4H2,1H3
InChIKeyYLHMJEZAZCJTAW-UHFFFAOYSA-N
XLogP4.31
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.74
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-5-(3,4-dichlorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 19580450
2-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole
CID 141155962
2-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 754784
5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide
CID 67001360
2-[3-chloro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile
CID 134626403
7-amino-2-(cyanomethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile
CID 134126134
5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine
CID 86608084
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 7032714
3-chloro-5-(5-chlorofuran-2-yl)-2-(3,4-dichlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2768079
5-(4-bromophenyl)-3-chloro-2-piperidin-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 91554610
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19396503
7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 11405592

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylphenyl)-2-(cyanomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(4-chloro-3-methylphenyl)-2-(cyanomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 67213484) is 5-(4-chloro-3-methylphenyl)-2-(cyanomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(4-chloro-3-methylphenyl)-2-(cyanomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(4-chloro-3-methylphenyl)-2-(cyanomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1cc(-c2cc(C(F)(F)F)n3nc(CC#N)c(C#N)c3n2)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-methylphenyl)-2-(cyanomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is YLHMJEZAZCJTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3N5/c1-9-6-10(2-3-12(9)18)14-7-15(17(19,20)21)26-16(24-14)11(8-23)13(25-26)4-5-22/h2-3,6-7H,4H2,1H3.
What are the key properties of 5-(4-chloro-3-methylphenyl)-2-(cyanomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(4-chloro-3-methylphenyl)-2-(cyanomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 375.74 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methylphenyl)-2-(cyanomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 67213484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).