[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone

C16H16BrF3N4OS — CID 2884809

IUPAC[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F)N1CCCC1
InChIInChI=1S/C16H16BrF3N4OS/c17-12-13(15(25)23-5-1-2-6-23)22-24-11(16(18,19)20)8-9(21-14(12)24)10-4-3-7-26-10/h3-4,7,9,11,21H,1-2,5-6,8H2
InChIKeyKQMIMACSJDBGQK-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.60
Rot. Bonds2

About [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone

[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 2884809) has the molecular formula C16H16BrF3N4OS and a molecular weight of 449.30 g/mol. Its IUPAC name is [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID2884809
Molecular FormulaC16H16BrF3N4OS
Molecular Weight449.30 g/mol
Exact Mass448.02
IUPAC Name[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F)N1CCCC1
InChIInChI=1S/C16H16BrF3N4OS/c17-12-13(15(25)23-5-1-2-6-23)22-24-11(16(18,19)20)8-9(21-14(12)24)10-4-3-7-26-10/h3-4,7,9,11,21H,1-2,5-6,8H2
InChIKeyKQMIMACSJDBGQK-UHFFFAOYSA-N
XLogP4.60
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

5-Thiophen-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (1,3-dimethyl-1H-pyrazol-4-ylmethyl)-amide
CID 645855
5-thiophen-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 650369
N-methyl-5-thien-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3244887
3-Chloro-5-thiophen-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (1,3,5-trimethyl-1H-pyrazol-4-ylmethyl)-amide
CID 647356
3-Chloro-5-thiophen-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (1,3-dimethyl-1H-pyrazol-4-ylmethyl)-methyl-amide
CID 647426
3-bromo-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2981377
3-bromo-N-methyl-5-thien-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4196884
3-chloro-N-cyclohexyl-5-(thiophen-2-yl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133754
3-bromo-N-cyclohexyl-5-(thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884007
3-Chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884270
(3-Chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl)(morpholino)methanone
CID 2884580
3-chloro-N-cyclohexyl-N-methyl-5-(thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133765

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone (CID 2884809) is [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F)N1CCCC1.
What is the InChIKey of [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is KQMIMACSJDBGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N4OS/c17-12-13(15(25)23-5-1-2-6-23)22-24-11(16(18,19)20)8-9(21-14(12)24)10-4-3-7-26-10/h3-4,7,9,11,21H,1-2,5-6,8H2.
What are the key properties of [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 449.30 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 2884809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).