ethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

C11H12F3N3O3 — CID 136791701

IUPACethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=CNc2cc(C)nn2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c1-3-20-9(18)7-5-15-8-4-6(2)16-17(8)10(7,19)11(12,13)14/h4-5,15,19H,3H2,1-2H3/t10-/m0/s1
InChIKeyOPQPIMKCRKQHCQ-JTQLQIEISA-N
MW291.23 g/mol
LogP1.27
Rot. Bonds2

About ethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136791701) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is ethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136791701
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Nameethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=CNc2cc(C)nn2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c1-3-20-9(18)7-5-15-8-4-6(2)16-17(8)10(7,19)11(12,13)14/h4-5,15,19H,3H2,1-2H3/t10-/m0/s1
InChIKeyOPQPIMKCRKQHCQ-JTQLQIEISA-N
XLogP1.27
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2-({[1-(tert-butyl)-3-methyl-1H-pyrazol-5-yl]amino}methylene)malonate
CID 2766161
ethyl 4-hydroxy-7-methyl-4-(trifluoromethyl)-1H-pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 137644459
ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135600420
ethyl (7R)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136791700
ethyl 7-(1,1,2,2,3,3,3-heptafluoropropyl)-7-hydroxy-2-methyl-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136810634
[[(1-Ethyl-3-methyl-5-pyrazolyl)amino]methylene]malonic acid diethyl ester
CID 11380881
Diethyl 2-[[(5-methyl-2-propylpyrazol-3-yl)amino]methylidene]propanedioate
CID 11404093
2-[[(2-Ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid
CID 21438933
2-Butan-2-yloxycarbonyl-3-[(2-ethyl-5-methylpyrazol-3-yl)amino]prop-2-enoic acid
CID 68117791
Diethyl 2-[[[2-(3-methoxypropyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
CID 122442582
Diethyl 2-[[[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]propanedioate
CID 122442587
Ethyl 5-hydroxy-2-methylpyrazolo[1,5-A]pyrimidine-6-carboxylate
CID 135621786

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136791701) is ethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=CNc2cc(C)nn2[C@@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is OPQPIMKCRKQHCQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-3-20-9(18)7-5-15-8-4-6(2)16-17(8)10(7,19)11(12,13)14/h4-5,15,19H,3H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 291.23 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136791701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).