2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C18H14F3N5O2 — CID 59722918

IUPAC2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1C(F)(F)F
InChIInChI=1S/C18H14F3N5O2/c1-28-15-3-2-10(8-11(15)18(19,20)21)16-22-5-4-12(24-16)13-9-14-17(27)23-6-7-26(14)25-13/h2-5,8-9H,6-7H2,1H3,(H,23,27)
InChIKeyOKXPVNQEWPFZTF-UHFFFAOYSA-N
MW389.34 g/mol
LogP2.78
Rot. Bonds3

About 2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59722918) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID59722918
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Name2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1C(F)(F)F
InChIInChI=1S/C18H14F3N5O2/c1-28-15-3-2-10(8-11(15)18(19,20)21)16-22-5-4-12(24-16)13-9-14-17(27)23-6-7-26(14)25-13/h2-5,8-9H,6-7H2,1H3,(H,23,27)
InChIKeyOKXPVNQEWPFZTF-UHFFFAOYSA-N
XLogP2.78
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59722918) is 2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is COc1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1C(F)(F)F.
What is the InChIKey of 2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is OKXPVNQEWPFZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c1-28-15-3-2-10(8-11(15)18(19,20)21)16-22-5-4-12(24-16)13-9-14-17(27)23-6-7-26(14)25-13/h2-5,8-9H,6-7H2,1H3,(H,23,27).
What are the key properties of 2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 389.34 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59722918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).