3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid

C20H20FN5O3 — CID 176973991

IUPAC3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCc1cc(F)cc(CNc2nc(-c3cnn(C)c3)c3n(c2=O)C(C(=O)O)CC3)c1
InChIInChI=1S/C20H20FN5O3/c1-11-5-12(7-14(21)6-11)8-22-18-19(27)26-15(3-4-16(26)20(28)29)17(24-18)13-9-23-25(2)10-13/h5-7,9-10,16H,3-4,8H2,1-2H3,(H,22,24)(H,28,29)
InChIKeyUNPKZULEVCOHIW-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.28
Rot. Bonds5

About 3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid

3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 176973991) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID176973991
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCc1cc(F)cc(CNc2nc(-c3cnn(C)c3)c3n(c2=O)C(C(=O)O)CC3)c1
InChIInChI=1S/C20H20FN5O3/c1-11-5-12(7-14(21)6-11)8-22-18-19(27)26-15(3-4-16(26)20(28)29)17(24-18)13-9-23-25(2)10-13/h5-7,9-10,16H,3-4,8H2,1-2H3,(H,22,24)(H,28,29)
InChIKeyUNPKZULEVCOHIW-UHFFFAOYSA-N
XLogP2.28
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of 3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 176973991) is 3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid is Cc1cc(F)cc(CNc2nc(-c3cnn(C)c3)c3n(c2=O)C(C(=O)O)CC3)c1.
What is the InChIKey of 3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is UNPKZULEVCOHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-11-5-12(7-14(21)6-11)8-22-18-19(27)26-15(3-4-16(26)20(28)29)17(24-18)13-9-23-25(2)10-13/h5-7,9-10,16H,3-4,8H2,1-2H3,(H,22,24)(H,28,29).
What are the key properties of 3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 397.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-methylphenyl)methylamino]-1-(1-methylpyrazol-4-yl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 176973991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).