N-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C23H16ClF3N6OS — CID 19335068

IUPACN-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)nn1Cc1ccccc1
InChIInChI=1S/C23H16ClF3N6OS/c1-13-10-18(30-32(13)12-14-6-3-2-4-7-14)29-22(34)20-19(24)21-28-15(16-8-5-9-35-16)11-17(23(25,26)27)33(21)31-20/h2-11H,12H2,1H3,(H,29,30,34)
InChIKeyYNNINAGGCLWFKN-UHFFFAOYSA-N
MW516.94 g/mol
LogP5.94
Rot. Bonds5

About N-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19335068) has the molecular formula C23H16ClF3N6OS and a molecular weight of 516.94 g/mol. Its IUPAC name is N-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19335068
Molecular FormulaC23H16ClF3N6OS
Molecular Weight516.94 g/mol
Exact Mass516.07
IUPAC NameN-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)nn1Cc1ccccc1
InChIInChI=1S/C23H16ClF3N6OS/c1-13-10-18(30-32(13)12-14-6-3-2-4-7-14)29-22(34)20-19(24)21-28-15(16-8-5-9-35-16)11-17(23(25,26)27)33(21)31-20/h2-11H,12H2,1H3,(H,29,30,34)
InChIKeyYNNINAGGCLWFKN-UHFFFAOYSA-N
XLogP5.94
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.94
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetylphenyl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1103667
3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3108956
N-(3-acetylphenyl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1232634
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
3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19403056
3-chloro-N-[5-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-3-yl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2971824
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
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-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19337237
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-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111335
3-chloro-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2860394

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19335068) is N-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)nn1Cc1ccccc1.
What is the InChIKey of N-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is YNNINAGGCLWFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N6OS/c1-13-10-18(30-32(13)12-14-6-3-2-4-7-14)29-22(34)20-19(24)21-28-15(16-8-5-9-35-16)11-17(23(25,26)27)33(21)31-20/h2-11H,12H2,1H3,(H,29,30,34).
What are the key properties of N-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 516.94 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19335068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).