1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione

C21H18F3N3O2S — CID 159265968

IUPAC1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)c1cccs1
InChIInChI=1S/C21H18F3N3O2S/c22-21(23,24)19-11-15(13-5-2-1-3-6-13)26-20-14(12-25-27(19)20)16(28)8-9-17(29)18-7-4-10-30-18/h1-7,10,12,15,19,26H,8-9,11H2/t15-,19+/m0/s1
InChIKeyKXCJAVHFGKDXGV-HNAYVOBHSA-N
MW433.46 g/mol
LogP5.45
Rot. Bonds6

About 1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione

1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 159265968) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is 1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione
PubChem CID159265968
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)c1cccs1
InChIInChI=1S/C21H18F3N3O2S/c22-21(23,24)19-11-15(13-5-2-1-3-6-13)26-20-14(12-25-27(19)20)16(28)8-9-17(29)18-7-4-10-30-18/h1-7,10,12,15,19,26H,8-9,11H2/t15-,19+/m0/s1
InChIKeyKXCJAVHFGKDXGV-HNAYVOBHSA-N
XLogP5.45
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one
CID 147516970
3-methyl-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 148932791
1-[2-oxo-2-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethyl]cyclohexane-1-carboxylic acid
CID 148507986
(5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1126936
(7S)-N-[(5-methylpyrazin-2-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136507363
3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one
CID 159624761
(4-ethylpiperazin-1-yl)-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135847330
(5R,7S)-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135878976
(7S)-N-(2-morpholin-4-ylethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137203662
1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylbutan-1-one
CID 161475173
2-(1-adamantyl)-1-[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 147835191
2-(1-adamantyl)-1-[(5S,7R)-5-(2-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 161366694

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione (CID 159265968) is 1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)c1cccs1.
What is the InChIKey of 1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is KXCJAVHFGKDXGV-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c22-21(23,24)19-11-15(13-5-2-1-3-6-13)26-20-14(12-25-27(19)20)16(28)8-9-17(29)18-7-4-10-30-18/h1-7,10,12,15,19,26H,8-9,11H2/t15-,19+/m0/s1.
What are the key properties of 1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione?
1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 433.46 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 159265968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).