3-(3,4-difluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole

C18H15F2N3 — CID 21992681

IUPAC3-(3,4-difluorophenyl)-2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
SMILESCC1=NC(=CC=C1)C2=NN3CCCC3=C2C4=CC(=C(C=C4)F)F
InChIInChI=1S/C18H15F2N3/c1-11-4-2-5-15(21-11)18-17(16-6-3-9-23(16)22-18)12-7-8-13(19)14(20)10-12/h2,4-5,7-8,10H,3,6,9H2,1H3
InChIKeyJQLXLCYSWMVCLC-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.40
Rot. Bonds2

About 3-(3,4-difluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole

3-(3,4-difluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole (PubChem CID 21992681) has the molecular formula C18H15F2N3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
PubChem CID21992681
Molecular FormulaC18H15F2N3
Molecular Weight311.30 g/mol
Exact Mass311.12
IUPAC Name3-(3,4-difluorophenyl)-2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
SMILESCC1=NC(=CC=C1)C2=NN3CCCC3=C2C4=CC(=C(C=C4)F)F
InChIInChI=1S/C18H15F2N3/c1-11-4-2-5-15(21-11)18-17(16-6-3-9-23(16)22-18)12-7-8-13(19)14(20)10-12/h2,4-5,7-8,10H,3,6,9H2,1H3
InChIKeyJQLXLCYSWMVCLC-UHFFFAOYSA-N
XLogP3.40
TPSA30.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity421

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole?
The IUPAC name of 3-(3,4-difluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole (CID 21992681) is 3-(3,4-difluorophenyl)-2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole.
What is the SMILES notation for 3-(3,4-difluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole?
The canonical SMILES for 3-(3,4-difluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole is CC1=NC(=CC=C1)C2=NN3CCCC3=C2C4=CC(=C(C=C4)F)F.
What is the InChIKey of 3-(3,4-difluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole?
The InChIKey is JQLXLCYSWMVCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3/c1-11-4-2-5-15(21-11)18-17(16-6-3-9-23(16)22-18)12-7-8-13(19)14(20)10-12/h2,4-5,7-8,10H,3,6,9H2,1H3.
What are the key properties of 3-(3,4-difluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole?
3-(3,4-difluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole has a molecular weight of 311.30 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole is sourced from PubChem (CID 21992681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).