5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione

C20H20ClN5O3 — CID 160718099

IUPAC5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione
SMILESCc1cc2n(n1)CCCN2C(=O)CCC(=O)Cc1cc(-c2cc(Cl)ccn2)no1
InChIInChI=1S/C20H20ClN5O3/c1-13-9-19-25(7-2-8-26(19)23-13)20(28)4-3-15(27)11-16-12-18(24-29-16)17-10-14(21)5-6-22-17/h5-6,9-10,12H,2-4,7-8,11H2,1H3
InChIKeyRSSYFRKRRCMBMI-UHFFFAOYSA-N
MW413.87 g/mol
LogP3.22
Rot. Bonds6

About 5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione

5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione (PubChem CID 160718099) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione.

Molecular Properties

Compound Name5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione
PubChem CID160718099
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione
SMILESCc1cc2n(n1)CCCN2C(=O)CCC(=O)Cc1cc(-c2cc(Cl)ccn2)no1
InChIInChI=1S/C20H20ClN5O3/c1-13-9-19-25(7-2-8-26(19)23-13)20(28)4-3-15(27)11-16-12-18(24-29-16)17-10-14(21)5-6-22-17/h5-6,9-10,12H,2-4,7-8,11H2,1H3
InChIKeyRSSYFRKRRCMBMI-UHFFFAOYSA-N
XLogP3.22
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione?
The IUPAC name of 5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione (CID 160718099) is 5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione.
What is the SMILES notation for 5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione?
The canonical SMILES for 5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione is Cc1cc2n(n1)CCCN2C(=O)CCC(=O)Cc1cc(-c2cc(Cl)ccn2)no1.
What is the InChIKey of 5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione?
The InChIKey is RSSYFRKRRCMBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-13-9-19-25(7-2-8-26(19)23-13)20(28)4-3-15(27)11-16-12-18(24-29-16)17-10-14(21)5-6-22-17/h5-6,9-10,12H,2-4,7-8,11H2,1H3.
What are the key properties of 5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione?
5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione has a molecular weight of 413.87 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-2-pyridinyl)-1,2-oxazol-5-yl]-1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)pentane-1,4-dione is sourced from PubChem (CID 160718099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).