N-benzyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H19F3N4OS — CID 3133831

IUPACN-benzyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F
InChIInChI=1S/C20H19F3N4OS/c1-26(12-13-6-3-2-4-7-13)19(28)14-11-24-27-17(20(21,22)23)10-15(25-18(14)27)16-8-5-9-29-16/h2-9,11,15,17,25H,10,12H2,1H3
InChIKeySSCYQUITHMYSFI-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.88
Rot. Bonds4

About N-benzyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-benzyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 3133831) has the molecular formula C20H19F3N4OS and a molecular weight of 420.46 g/mol. Its IUPAC name is N-benzyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID3133831
Molecular FormulaC20H19F3N4OS
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC NameN-benzyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F
InChIInChI=1S/C20H19F3N4OS/c1-26(12-13-6-3-2-4-7-13)19(28)14-11-24-27-17(20(21,22)23)10-15(25-18(14)27)16-8-5-9-29-16/h2-9,11,15,17,25H,10,12H2,1H3
InChIKeySSCYQUITHMYSFI-UHFFFAOYSA-N
XLogP4.88
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-benzyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 3133831) is N-benzyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(Cc1ccccc1)C(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F.
What is the InChIKey of N-benzyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SSCYQUITHMYSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS/c1-26(12-13-6-3-2-4-7-13)19(28)14-11-24-27-17(20(21,22)23)10-15(25-18(14)27)16-8-5-9-29-16/h2-9,11,15,17,25H,10,12H2,1H3.
What are the key properties of N-benzyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-benzyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 420.46 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 3133831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).