7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine

C25H23F2N3O3 — CID 24774839

IUPAC7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCCOc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIInChI=1S/C25H23F2N3O3/c1-2-31-19-5-3-4-17(12-19)20-14-24-28-11-10-21(30(24)29-20)18-8-9-22(33-25(26)27)23(13-18)32-15-16-6-7-16/h3-5,8-14,16,25H,2,6-7,15H2,1H3
InChIKeyYJEPQHOFFLZJEH-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.85
Rot. Bonds9

About 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine

7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 24774839) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID24774839
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC Name7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCCOc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIInChI=1S/C25H23F2N3O3/c1-2-31-19-5-3-4-17(12-19)20-14-24-28-11-10-21(30(24)29-20)18-8-9-22(33-25(26)27)23(13-18)32-15-16-6-7-16/h3-5,8-14,16,25H,2,6-7,15H2,1H3
InChIKeyYJEPQHOFFLZJEH-UHFFFAOYSA-N
XLogP5.85
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine (CID 24774839) is 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine is CCOc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1.
What is the InChIKey of 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is YJEPQHOFFLZJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-2-31-19-5-3-4-17(12-19)20-14-24-28-11-10-21(30(24)29-20)18-8-9-22(33-25(26)27)23(13-18)32-15-16-6-7-16/h3-5,8-14,16,25H,2,6-7,15H2,1H3.
What are the key properties of 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine?
7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 451.47 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 24774839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).