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

C19H17F3N4OS — CID 3133824

IUPACN-benzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NCc1ccccc1)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)16-9-14(15-7-4-8-28-15)25-17-13(11-24-26(16)17)18(27)23-10-12-5-2-1-3-6-12/h1-8,11,14,16,25H,9-10H2,(H,23,27)
InChIKeyCJBFKAWJPQWQGP-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.53
Rot. Bonds4

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

N-benzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 3133824) has the molecular formula C19H17F3N4OS and a molecular weight of 406.43 g/mol. Its IUPAC name is N-benzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID3133824
Molecular FormulaC19H17F3N4OS
Molecular Weight406.43 g/mol
Exact Mass406.11
IUPAC NameN-benzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NCc1ccccc1)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F
InChIInChI=1S/C19H17F3N4OS/c20-19(21,22)16-9-14(15-7-4-8-28-15)25-17-13(11-24-26(16)17)18(27)23-10-12-5-2-1-3-6-12/h1-8,11,14,16,25H,9-10H2,(H,23,27)
InChIKeyCJBFKAWJPQWQGP-UHFFFAOYSA-N
XLogP4.53
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-benzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 3133824) is N-benzyl-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-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-benzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(NCc1ccccc1)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F.
What is the InChIKey of N-benzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CJBFKAWJPQWQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS/c20-19(21,22)16-9-14(15-7-4-8-28-15)25-17-13(11-24-26(16)17)18(27)23-10-12-5-2-1-3-6-12/h1-8,11,14,16,25H,9-10H2,(H,23,27).
What are the key properties of N-benzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-benzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 406.43 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 3133824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).