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

C25H21Cl2N5O3 — CID 59723180

IUPAC2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCCOc1cc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H21Cl2N5O3/c1-2-34-23-11-15(4-6-22(23)35-14-16-3-5-17(26)12-18(16)27)24-28-8-7-19(30-24)20-13-21-25(33)29-9-10-32(21)31-20/h3-8,11-13H,2,9-10,14H2,1H3,(H,29,33)
InChIKeyGPEDLOIOURMJCQ-UHFFFAOYSA-N
MW510.38 g/mol
LogP5.03
Rot. Bonds7

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

2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59723180) has the molecular formula C25H21Cl2N5O3 and a molecular weight of 510.38 g/mol. Its IUPAC name is 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID59723180
Molecular FormulaC25H21Cl2N5O3
Molecular Weight510.38 g/mol
Exact Mass509.10
IUPAC Name2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCCOc1cc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H21Cl2N5O3/c1-2-34-23-11-15(4-6-22(23)35-14-16-3-5-17(26)12-18(16)27)24-28-8-7-19(30-24)20-13-21-25(33)29-9-10-32(21)31-20/h3-8,11-13H,2,9-10,14H2,1H3,(H,29,33)
InChIKeyGPEDLOIOURMJCQ-UHFFFAOYSA-N
XLogP5.03
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59723180) is 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is CCOc1cc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is GPEDLOIOURMJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O3/c1-2-34-23-11-15(4-6-22(23)35-14-16-3-5-17(26)12-18(16)27)24-28-8-7-19(30-24)20-13-21-25(33)29-9-10-32(21)31-20/h3-8,11-13H,2,9-10,14H2,1H3,(H,29,33).
What are the key properties of 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 510.38 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59723180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).