(7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid

C17H16F3N3O3 — CID 130289642

IUPAC(7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
SMILESCCc1cc(N2C[C@H](C)n3ncc(C(=O)O)c3C2=O)ccc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O3/c1-3-10-6-11(4-5-13(10)17(18,19)20)22-8-9(2)23-14(15(22)24)12(7-21-23)16(25)26/h4-7,9H,3,8H2,1-2H3,(H,25,26)/t9-/m0/s1
InChIKeyANVRFHPWJQWRQH-VIFPVBQESA-N
MW367.33 g/mol
LogP3.38
Rot. Bonds3

About (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid

(7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid (PubChem CID 130289642) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name(7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
PubChem CID130289642
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name(7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
SMILESCCc1cc(N2C[C@H](C)n3ncc(C(=O)O)c3C2=O)ccc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O3/c1-3-10-6-11(4-5-13(10)17(18,19)20)22-8-9(2)23-14(15(22)24)12(7-21-23)16(25)26/h4-7,9H,3,8H2,1-2H3,(H,25,26)/t9-/m0/s1
InChIKeyANVRFHPWJQWRQH-VIFPVBQESA-N
XLogP3.38
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The IUPAC name of (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid (CID 130289642) is (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The canonical SMILES for (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid is CCc1cc(N2C[C@H](C)n3ncc(C(=O)O)c3C2=O)ccc1C(F)(F)F.
What is the InChIKey of (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The InChIKey is ANVRFHPWJQWRQH-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-3-10-6-11(4-5-13(10)17(18,19)20)22-8-9(2)23-14(15(22)24)12(7-21-23)16(25)26/h4-7,9H,3,8H2,1-2H3,(H,25,26)/t9-/m0/s1.
What are the key properties of (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid?
(7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid has a molecular weight of 367.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[3-ethyl-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 130289642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).