methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate

C25H21F2N3O4 — CID 46232194

IUPACmethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIInChI=1S/C25H21F2N3O4/c1-32-24(31)18-4-2-3-16(11-18)19-13-23-28-10-9-20(30(23)29-19)17-7-8-21(34-25(26)27)22(12-17)33-14-15-5-6-15/h2-4,7-13,15,25H,5-6,14H2,1H3
InChIKeyXRDVQXOZIIHYBW-UHFFFAOYSA-N
MW465.46 g/mol
LogP5.24
Rot. Bonds8

About methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate

methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate (PubChem CID 46232194) has the molecular formula C25H21F2N3O4 and a molecular weight of 465.46 g/mol. Its IUPAC name is methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate
PubChem CID46232194
Molecular FormulaC25H21F2N3O4
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Namemethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIInChI=1S/C25H21F2N3O4/c1-32-24(31)18-4-2-3-16(11-18)19-13-23-28-10-9-20(30(23)29-19)17-7-8-21(34-25(26)27)22(12-17)33-14-15-5-6-15/h2-4,7-13,15,25H,5-6,14H2,1H3
InChIKeyXRDVQXOZIIHYBW-UHFFFAOYSA-N
XLogP5.24
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate?
The IUPAC name of methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate (CID 46232194) is methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate is COC(=O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1.
What is the InChIKey of methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate?
The InChIKey is XRDVQXOZIIHYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4/c1-32-24(31)18-4-2-3-16(11-18)19-13-23-28-10-9-20(30(23)29-19)17-7-8-21(34-25(26)27)22(12-17)33-14-15-5-6-15/h2-4,7-13,15,25H,5-6,14H2,1H3.
What are the key properties of methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate?
methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate has a molecular weight of 465.46 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate is sourced from PubChem (CID 46232194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).