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

C16H16ClF3N4OS — CID 1012851

IUPAC[(5S,7S)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCCC1
InChIInChI=1S/C16H16ClF3N4OS/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/t9-,11-/m0/s1
InChIKeyWRYGUCOSVJYTEK-ONGXEEELSA-N
MW404.85 g/mol
LogP4.49
Rot. Bonds2

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

[(5S,7S)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 1012851) has the molecular formula C16H16ClF3N4OS and a molecular weight of 404.85 g/mol. Its IUPAC name is [(5S,7S)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(5S,7S)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID1012851
Molecular FormulaC16H16ClF3N4OS
Molecular Weight404.85 g/mol
Exact Mass404.07
IUPAC Name[(5S,7S)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCCC1
InChIInChI=1S/C16H16ClF3N4OS/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/t9-,11-/m0/s1
InChIKeyWRYGUCOSVJYTEK-ONGXEEELSA-N
XLogP4.49
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(5S,7S)-3-chloro-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

[(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1368728
[(5R,7R)-3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1127837
azepan-1-yl-[(5S,7S)-3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1127832
[(5R,7R)-3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1127825
azepan-1-yl-[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 3133962
[(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1127632
azepan-1-yl-[3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 3607702
[(5R,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1018823
pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1126661
3-chloro-N-(3-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133756
(5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126861
(5S,7S)-3-chloro-N-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126897

Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(5S,7S)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone (CID 1012851) is [(5S,7S)-3-chloro-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 [(5S,7S)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(5S,7S)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCCC1.
What is the InChIKey of [(5S,7S)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is WRYGUCOSVJYTEK-ONGXEEELSA-N. The full InChI is InChI=1S/C16H16ClF3N4OS/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/t9-,11-/m0/s1.
What are the key properties of [(5S,7S)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
[(5S,7S)-3-chloro-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 404.85 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-3-chloro-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 1012851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).