2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C27H21F2N5O2 — CID 118215071

IUPAC2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(F)c(F)c2)n1)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C27H21F2N5O2/c28-21-6-5-19(13-22(21)29)34-24(18-7-10-30-11-8-18)14-23(31-34)27(36)32-15-25-20-4-2-1-3-17(20)9-12-33(25)26(35)16-32/h1-8,10-11,13-14,25H,9,12,15-16H2
InChIKeyOKPKCJMGZKXJRP-UHFFFAOYSA-N
MW485.49 g/mol
LogP3.79
Rot. Bonds3

About 2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 118215071) has the molecular formula C27H21F2N5O2 and a molecular weight of 485.49 g/mol. Its IUPAC name is 2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID118215071
Molecular FormulaC27H21F2N5O2
Molecular Weight485.49 g/mol
Exact Mass485.17
IUPAC Name2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(F)c(F)c2)n1)N1CC(=O)N2CCc3ccccc3C2C1
InChIInChI=1S/C27H21F2N5O2/c28-21-6-5-19(13-22(21)29)34-24(18-7-10-30-11-8-18)14-23(31-34)27(36)32-15-25-20-4-2-1-3-17(20)9-12-33(25)26(35)16-32/h1-8,10-11,13-14,25H,9,12,15-16H2
InChIKeyOKPKCJMGZKXJRP-UHFFFAOYSA-N
XLogP3.79
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 118215071) is 2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C(c1cc(-c2ccncc2)n(-c2ccc(F)c(F)c2)n1)N1CC(=O)N2CCc3ccccc3C2C1.
What is the InChIKey of 2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is OKPKCJMGZKXJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O2/c28-21-6-5-19(13-22(21)29)34-24(18-7-10-30-11-8-18)14-23(31-34)27(36)32-15-25-20-4-2-1-3-17(20)9-12-33(25)26(35)16-32/h1-8,10-11,13-14,25H,9,12,15-16H2.
What are the key properties of 2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 485.49 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 118215071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).