2-[2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline

C21H16F2N4 — CID 122589962

IUPAC2-[2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline
SMILESCc1c(F)ccc(-c2nn3c(c2-c2cnc4ccccc4n2)CCC3)c1F
InChIInChI=1S/C21H16F2N4/c1-12-14(22)9-8-13(20(12)23)21-19(18-7-4-10-27(18)26-21)17-11-24-15-5-2-3-6-16(15)25-17/h2-3,5-6,8-9,11H,4,7,10H2,1H3
InChIKeyMAIUVFDXZMJAKK-UHFFFAOYSA-N
MW362.38 g/mol
LogP4.69
Rot. Bonds2

About 2-[2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline

2-[2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline (PubChem CID 122589962) has the molecular formula C21H16F2N4 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-[2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline.

Molecular Properties

Compound Name2-[2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline
PubChem CID122589962
Molecular FormulaC21H16F2N4
Molecular Weight362.38 g/mol
Exact Mass362.13
IUPAC Name2-[2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline
SMILESCc1c(F)ccc(-c2nn3c(c2-c2cnc4ccccc4n2)CCC3)c1F
InChIInChI=1S/C21H16F2N4/c1-12-14(22)9-8-13(20(12)23)21-19(18-7-4-10-27(18)26-21)17-11-24-15-5-2-3-6-16(15)25-17/h2-3,5-6,8-9,11H,4,7,10H2,1H3
InChIKeyMAIUVFDXZMJAKK-UHFFFAOYSA-N
XLogP4.69
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline?
The IUPAC name of 2-[2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline (CID 122589962) is 2-[2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline.
What is the SMILES notation for 2-[2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline?
The canonical SMILES for 2-[2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline is Cc1c(F)ccc(-c2nn3c(c2-c2cnc4ccccc4n2)CCC3)c1F.
What is the InChIKey of 2-[2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline?
The InChIKey is MAIUVFDXZMJAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4/c1-12-14(22)9-8-13(20(12)23)21-19(18-7-4-10-27(18)26-21)17-11-24-15-5-2-3-6-16(15)25-17/h2-3,5-6,8-9,11H,4,7,10H2,1H3.
What are the key properties of 2-[2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline?
2-[2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline has a molecular weight of 362.38 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxaline is sourced from PubChem (CID 122589962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).