2-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C21H9ClF3N5S — CID 171355911

IUPAC2-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#C/C(=C/c1ccc(Cl)cc1)c1nn2c(-c3cccs3)cc(C(F)(F)F)nc2c1C#N
InChIInChI=1S/C21H9ClF3N5S/c22-14-5-3-12(4-6-14)8-13(10-26)19-15(11-27)20-28-18(21(23,24)25)9-16(30(20)29-19)17-2-1-7-31-17/h1-9H/b13-8-
InChIKeyIGYJMAWPFFOGSI-JYRVWZFOSA-N
MW455.85 g/mol
LogP6.07
Rot. Bonds3

About 2-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

2-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 171355911) has the molecular formula C21H9ClF3N5S and a molecular weight of 455.85 g/mol. Its IUPAC name is 2-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID171355911
Molecular FormulaC21H9ClF3N5S
Molecular Weight455.85 g/mol
Exact Mass455.02
IUPAC Name2-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#C/C(=C/c1ccc(Cl)cc1)c1nn2c(-c3cccs3)cc(C(F)(F)F)nc2c1C#N
InChIInChI=1S/C21H9ClF3N5S/c22-14-5-3-12(4-6-14)8-13(10-26)19-15(11-27)20-28-18(21(23,24)25)9-16(30(20)29-19)17-2-1-7-31-17/h1-9H/b13-8-
InChIKeyIGYJMAWPFFOGSI-JYRVWZFOSA-N
XLogP6.07
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.85
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 171355911) is 2-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#C/C(=C/c1ccc(Cl)cc1)c1nn2c(-c3cccs3)cc(C(F)(F)F)nc2c1C#N.
What is the InChIKey of 2-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is IGYJMAWPFFOGSI-JYRVWZFOSA-N. The full InChI is InChI=1S/C21H9ClF3N5S/c22-14-5-3-12(4-6-14)8-13(10-26)19-15(11-27)20-28-18(21(23,24)25)9-16(30(20)29-19)17-2-1-7-31-17/h1-9H/b13-8-.
What are the key properties of 2-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 455.85 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-thiophen-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 171355911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).