5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

C12H8ClF3N4S — CID 4767096

IUPAC5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c1NC(c1ccc(Cl)s1)CC2C(F)(F)F
InChIInChI=1S/C12H8ClF3N4S/c13-10-2-1-8(21-10)7-3-9(12(14,15)16)20-11(19-7)6(4-17)5-18-20/h1-2,5,7,9,19H,3H2
InChIKeyBHCQXQHFDSPOJU-UHFFFAOYSA-N
MW332.74 g/mol
LogP4.13
Rot. Bonds1

About 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 4767096) has the molecular formula C12H8ClF3N4S and a molecular weight of 332.74 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID4767096
Molecular FormulaC12H8ClF3N4S
Molecular Weight332.74 g/mol
Exact Mass332.01
IUPAC Name5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c1NC(c1ccc(Cl)s1)CC2C(F)(F)F
InChIInChI=1S/C12H8ClF3N4S/c13-10-2-1-8(21-10)7-3-9(12(14,15)16)20-11(19-7)6(4-17)5-18-20/h1-2,5,7,9,19H,3H2
InChIKeyBHCQXQHFDSPOJU-UHFFFAOYSA-N
XLogP4.13
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-Methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135646594
5-(5-Ethylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4766682
5-(5-Methyl-2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4767438
5-(4-Chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4773172
5-(5-Chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135636182
5-(Thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4767364
5-(4-Chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4767628
5-(Thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135646595
(5R,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135814226
(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135827659
(5R,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135827660
(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135827661

Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 4767096) is 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cnn2c1NC(c1ccc(Cl)s1)CC2C(F)(F)F.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is BHCQXQHFDSPOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4S/c13-10-2-1-8(21-10)7-3-9(12(14,15)16)20-11(19-7)6(4-17)5-18-20/h1-2,5,7,9,19H,3H2.
What are the key properties of 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 332.74 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 4767096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).