(3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H15F3N4O4 — CID 120950690

IUPAC(3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H15F3N4O4/c1-7-8(13(24)22-11(20-7)2-3-19-22)4-12(23)21-5-9(14(25)26)10(6-21)15(16,17)18/h2-3,9-10,19H,4-6H2,1H3,(H,25,26)/t9-,10-/m1/s1
InChIKeyFYABQIQTAPUTHP-NXEZZACHSA-N
MW372.30 g/mol
LogP0.60
Rot. Bonds3

About (3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950690) has the molecular formula C15H15F3N4O4 and a molecular weight of 372.30 g/mol. Its IUPAC name is (3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950690
Molecular FormulaC15H15F3N4O4
Molecular Weight372.30 g/mol
Exact Mass372.10
IUPAC Name(3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H15F3N4O4/c1-7-8(13(24)22-11(20-7)2-3-19-22)4-12(23)21-5-9(14(25)26)10(6-21)15(16,17)18/h2-3,9-10,19H,4-6H2,1H3,(H,25,26)/t9-,10-/m1/s1
InChIKeyFYABQIQTAPUTHP-NXEZZACHSA-N
XLogP0.60
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

CID 154737800
CID 154737800
CID 119190017
CID 119190017
CID 119190905
CID 119190905
CID 119206862
CID 119206862
CID 119256210
CID 119256210
CID 120240181
CID 120240181
CID 120952479
CID 120952479
CID 120978938
CID 120978938

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950690) is (3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nc2cc[nH]n2c(=O)c1CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FYABQIQTAPUTHP-NXEZZACHSA-N. The full InChI is InChI=1S/C15H15F3N4O4/c1-7-8(13(24)22-11(20-7)2-3-19-22)4-12(23)21-5-9(14(25)26)10(6-21)15(16,17)18/h2-3,9-10,19H,4-6H2,1H3,(H,25,26)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 372.30 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).