3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde

C12H5ClF3N3OS — CID 91396738

IUPAC3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde
SMILESO=Cc1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl
InChIInChI=1S/C12H5ClF3N3OS/c13-10-7(5-20)18-19-9(12(14,15)16)4-6(17-11(10)19)8-2-1-3-21-8/h1-5H
InChIKeyWIMDKKDTWAARHT-UHFFFAOYSA-N
MW331.71 g/mol
LogP3.94
Rot. Bonds2

About 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde

3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde (PubChem CID 91396738) has the molecular formula C12H5ClF3N3OS and a molecular weight of 331.71 g/mol. Its IUPAC name is 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde
PubChem CID91396738
Molecular FormulaC12H5ClF3N3OS
Molecular Weight331.71 g/mol
Exact Mass330.98
IUPAC Name3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde
SMILESO=Cc1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl
InChIInChI=1S/C12H5ClF3N3OS/c13-10-7(5-20)18-19-9(12(14,15)16)4-6(17-11(10)19)8-2-1-3-21-8/h1-5H
InChIKeyWIMDKKDTWAARHT-UHFFFAOYSA-N
XLogP3.94
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3108956
N-(4-acetylphenyl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1103667
N-(3-acetylphenyl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1232634
2-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 754784
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 17023519
3-chloro-N-(2-morpholin-4-ylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1232648
3-chloro-N-(3-propan-2-yloxypropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19584333
3-chloro-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19398821
N-(2,3-dichlorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1079607
3-chloro-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2860394
3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19295593
N-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19335068

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde?
The IUPAC name of 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde (CID 91396738) is 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde.
What is the SMILES notation for 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde?
The canonical SMILES for 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde is O=Cc1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl.
What is the InChIKey of 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde?
The InChIKey is WIMDKKDTWAARHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF3N3OS/c13-10-7(5-20)18-19-9(12(14,15)16)4-6(17-11(10)19)8-2-1-3-21-8/h1-5H.
What are the key properties of 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde?
3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde has a molecular weight of 331.71 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde is sourced from PubChem (CID 91396738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).