1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid

C19H18F3N5O4 — CID 121484318

IUPAC1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESC[C@H]1Cn2ncc(N3CC(C(=O)O)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H18F3N5O4/c1-9-6-27-15(14(5-23-27)26-7-10(18(29)30)2-16(26)28)8-25(9)19(31)24-11-3-12(20)17(22)13(21)4-11/h3-5,9-10H,2,6-8H2,1H3,(H,24,31)(H,29,30)/t9-,10?/m0/s1
InChIKeyKLWWDVVZPVKUEH-RGURZIINSA-N
MW437.38 g/mol
LogP2.17
Rot. Bonds3

About 1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid

1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 121484318) has the molecular formula C19H18F3N5O4 and a molecular weight of 437.38 g/mol. Its IUPAC name is 1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID121484318
Molecular FormulaC19H18F3N5O4
Molecular Weight437.38 g/mol
Exact Mass437.13
IUPAC Name1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESC[C@H]1Cn2ncc(N3CC(C(=O)O)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H18F3N5O4/c1-9-6-27-15(14(5-23-27)26-7-10(18(29)30)2-16(26)28)8-25(9)19(31)24-11-3-12(20)17(22)13(21)4-11/h3-5,9-10H,2,6-8H2,1H3,(H,24,31)(H,29,30)/t9-,10?/m0/s1
InChIKeyKLWWDVVZPVKUEH-RGURZIINSA-N
XLogP2.17
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid (CID 121484318) is 1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid is C[C@H]1Cn2ncc(N3CC(C(=O)O)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is KLWWDVVZPVKUEH-RGURZIINSA-N. The full InChI is InChI=1S/C19H18F3N5O4/c1-9-6-27-15(14(5-23-27)26-7-10(18(29)30)2-16(26)28)8-25(9)19(31)24-11-3-12(20)17(22)13(21)4-11/h3-5,9-10H,2,6-8H2,1H3,(H,24,31)(H,29,30)/t9-,10?/m0/s1.
What are the key properties of 1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 437.38 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 121484318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).