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

C22H15ClFN5O2 — CID 59723349

IUPAC2-[2-[4-(4-chloro-3-fluorophenoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccnc(-c4ccc(Oc5ccc(Cl)c(F)c5)cc4)n3)cc21
InChIInChI=1S/C22H15ClFN5O2/c23-16-6-5-15(11-17(16)24)31-14-3-1-13(2-4-14)21-25-8-7-18(27-21)19-12-20-22(30)26-9-10-29(20)28-19/h1-8,11-12H,9-10H2,(H,26,30)
InChIKeyHFYBEJPPJJTZID-UHFFFAOYSA-N
MW435.85 g/mol
LogP4.34
Rot. Bonds4

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

2-[2-[4-(4-chloro-3-fluorophenoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59723349) has the molecular formula C22H15ClFN5O2 and a molecular weight of 435.85 g/mol. Its IUPAC name is 2-[2-[4-(4-chloro-3-fluorophenoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[2-[4-(4-chloro-3-fluorophenoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID59723349
Molecular FormulaC22H15ClFN5O2
Molecular Weight435.85 g/mol
Exact Mass435.09
IUPAC Name2-[2-[4-(4-chloro-3-fluorophenoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccnc(-c4ccc(Oc5ccc(Cl)c(F)c5)cc4)n3)cc21
InChIInChI=1S/C22H15ClFN5O2/c23-16-6-5-15(11-17(16)24)31-14-3-1-13(2-4-14)21-25-8-7-18(27-21)19-12-20-22(30)26-9-10-29(20)28-19/h1-8,11-12H,9-10H2,(H,26,30)
InChIKeyHFYBEJPPJJTZID-UHFFFAOYSA-N
XLogP4.34
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.85
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-({5-Chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-5-methyl-N-2-pyridinyl-1H-pyrazole-3-carboxamide
CID 44448523
6-(4-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide
CID 127031483
6-[4-(4-Fluorophenoxy)phenyl]-4-(pyrimidin-2-ylmethylamino)pyridine-2-carboxamide
CID 56943461
(S)-6-(2-carbamoylpyrrolidin-1-yl)-2-(4-(4-chloro-2-fluorophenoxy)phenyl) pyrimidine-4-carboxamide
CID 71283555
2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
CID 71283599
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidine-4-carboxamide
CID 71290096
US9765058, Example 2-4-1
CID 86580735
US9765058, Example 2-3-2
CID 86580736
4-({2-[4-chloro-5-cyclopropyl-1-(4-ethoxy-2,6-difluorobenzyl)-1H-pyrazol-3-yl]pyrimidin-4-yl}amino)-N-methylnicotinamide
CID 86582691
US9765058, Example 2-1-2
CID 86582692
(S)-2-(4-(4-chloro-2-fluoro-phenoxy)phenyl)-6-(((2-oxopyrrolidin)-3-yl)amino)-methyl)pyrimidine-4-carboxamide
CID 118166497
(S)-6-(((2-oxopyrrolidin-3-yl)amino)methyl)-2-(4-((5-(trifluoromethyl)pyridin-2-yl)oxy)phenyl)pyrimidine-4-carboxamide
CID 118166500

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chloro-3-fluorophenoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[2-[4-(4-chloro-3-fluorophenoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59723349) is 2-[2-[4-(4-chloro-3-fluorophenoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[2-[4-(4-chloro-3-fluorophenoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[2-[4-(4-chloro-3-fluorophenoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is O=C1NCCn2nc(-c3ccnc(-c4ccc(Oc5ccc(Cl)c(F)c5)cc4)n3)cc21.
What is the InChIKey of 2-[2-[4-(4-chloro-3-fluorophenoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is HFYBEJPPJJTZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5O2/c23-16-6-5-15(11-17(16)24)31-14-3-1-13(2-4-14)21-25-8-7-18(27-21)19-12-20-22(30)26-9-10-29(20)28-19/h1-8,11-12H,9-10H2,(H,26,30).
What are the key properties of 2-[2-[4-(4-chloro-3-fluorophenoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[2-[4-(4-chloro-3-fluorophenoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 435.85 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chloro-3-fluorophenoxy)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59723349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).