2-(3-chloro-4,5-difluorophenyl)-1-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone

C20H16ClF3N4O — CID 147647104

IUPAC2-(3-chloro-4,5-difluorophenyl)-1-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
SMILESCC1Cn2ncc(-c3ccc(F)cn3)c2CN1C(=O)Cc1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C20H16ClF3N4O/c1-11-9-28-18(14(8-26-28)17-3-2-13(22)7-25-17)10-27(11)19(29)6-12-4-15(21)20(24)16(23)5-12/h2-5,7-8,11H,6,9-10H2,1H3
InChIKeyGITWBGVVDOJQPF-UHFFFAOYSA-N
MW420.82 g/mol
LogP3.99
Rot. Bonds3

About 2-(3-chloro-4,5-difluorophenyl)-1-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone

2-(3-chloro-4,5-difluorophenyl)-1-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone (PubChem CID 147647104) has the molecular formula C20H16ClF3N4O and a molecular weight of 420.82 g/mol. Its IUPAC name is 2-(3-chloro-4,5-difluorophenyl)-1-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4,5-difluorophenyl)-1-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
PubChem CID147647104
Molecular FormulaC20H16ClF3N4O
Molecular Weight420.82 g/mol
Exact Mass420.10
IUPAC Name2-(3-chloro-4,5-difluorophenyl)-1-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
SMILESCC1Cn2ncc(-c3ccc(F)cn3)c2CN1C(=O)Cc1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C20H16ClF3N4O/c1-11-9-28-18(14(8-26-28)17-3-2-13(22)7-25-17)10-27(11)19(29)6-12-4-15(21)20(24)16(23)5-12/h2-5,7-8,11H,6,9-10H2,1H3
InChIKeyGITWBGVVDOJQPF-UHFFFAOYSA-N
XLogP3.99
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.82
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(3-chloro-4,5-difluorophenyl)-1-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The IUPAC name of 2-(3-chloro-4,5-difluorophenyl)-1-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone (CID 147647104) is 2-(3-chloro-4,5-difluorophenyl)-1-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4,5-difluorophenyl)-1-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4,5-difluorophenyl)-1-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone is CC1Cn2ncc(-c3ccc(F)cn3)c2CN1C(=O)Cc1cc(F)c(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4,5-difluorophenyl)-1-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The InChIKey is GITWBGVVDOJQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O/c1-11-9-28-18(14(8-26-28)17-3-2-13(22)7-25-17)10-27(11)19(29)6-12-4-15(21)20(24)16(23)5-12/h2-5,7-8,11H,6,9-10H2,1H3.
What are the key properties of 2-(3-chloro-4,5-difluorophenyl)-1-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
2-(3-chloro-4,5-difluorophenyl)-1-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone has a molecular weight of 420.82 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4,5-difluorophenyl)-1-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone is sourced from PubChem (CID 147647104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).