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

C22H24F3N3O3 — CID 148507986

IUPAC1-[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
SMILESO=C(CC1(C(=O)O)CCCCC1)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C22H24F3N3O3/c23-22(24,25)18-11-16(14-7-3-1-4-8-14)27-19-15(13-26-28(18)19)17(29)12-21(20(30)31)9-5-2-6-10-21/h1,3-4,7-8,13,16,18,27H,2,5-6,9-12H2,(H,30,31)/t16-,18+/m0/s1
InChIKeyMLYFUUCULDYLKT-FUHWJXTLSA-N
MW435.45 g/mol
LogP5.15
Rot. Bonds5

About 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

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 (PubChem CID 148507986) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID148507986
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name1-[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
SMILESO=C(CC1(C(=O)O)CCCCC1)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C22H24F3N3O3/c23-22(24,25)18-11-16(14-7-3-1-4-8-14)27-19-15(13-26-28(18)19)17(29)12-21(20(30)31)9-5-2-6-10-21/h1,3-4,7-8,13,16,18,27H,2,5-6,9-12H2,(H,30,31)/t16-,18+/m0/s1
InChIKeyMLYFUUCULDYLKT-FUHWJXTLSA-N
XLogP5.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.45
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
(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,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1126936
2-(1-adamantyl)-1-[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 147835191
3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one
CID 159624761
(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
[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 137097479
3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 1251768
3,4-dihydro-2H-quinolin-1-yl-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 2974653
2-(4-cyclohexylphenyl)-1-[5-naphthalen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 149098089
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC1(C(=O)O)CCCCC1)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MLYFUUCULDYLKT-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c23-22(24,25)18-11-16(14-7-3-1-4-8-14)27-19-15(13-26-28(18)19)17(29)12-21(20(30)31)9-5-2-6-10-21/h1,3-4,7-8,13,16,18,27H,2,5-6,9-12H2,(H,30,31)/t16-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 435.45 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 148507986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).