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

C27H25F2N3O5 — CID 24774931

IUPAC2-methoxyethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate
SMILESCOCCOC(=O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIInChI=1S/C27H25F2N3O5/c1-34-11-12-35-26(33)20-4-2-3-18(13-20)21-15-25-30-10-9-22(32(25)31-21)19-7-8-23(37-27(28)29)24(14-19)36-16-17-5-6-17/h2-4,7-10,13-15,17,27H,5-6,11-12,16H2,1H3
InChIKeyGUJABCIUDUYOPO-UHFFFAOYSA-N
MW509.51 g/mol
LogP5.26
Rot. Bonds11

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

2-methoxyethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate (PubChem CID 24774931) has the molecular formula C27H25F2N3O5 and a molecular weight of 509.51 g/mol. Its IUPAC name is 2-methoxyethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate
PubChem CID24774931
Molecular FormulaC27H25F2N3O5
Molecular Weight509.51 g/mol
Exact Mass509.18
IUPAC Name2-methoxyethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate
SMILESCOCCOC(=O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIInChI=1S/C27H25F2N3O5/c1-34-11-12-35-26(33)20-4-2-3-18(13-20)21-15-25-30-10-9-22(32(25)31-21)19-7-8-23(37-27(28)29)24(14-19)36-16-17-5-6-17/h2-4,7-10,13-15,17,27H,5-6,11-12,16H2,1H3
InChIKeyGUJABCIUDUYOPO-UHFFFAOYSA-N
XLogP5.26
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate?
The IUPAC name of 2-methoxyethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate (CID 24774931) is 2-methoxyethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate.
What is the SMILES notation for 2-methoxyethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate?
The canonical SMILES for 2-methoxyethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate is COCCOC(=O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1.
What is the InChIKey of 2-methoxyethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate?
The InChIKey is GUJABCIUDUYOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O5/c1-34-11-12-35-26(33)20-4-2-3-18(13-20)21-15-25-30-10-9-22(32(25)31-21)19-7-8-23(37-27(28)29)24(14-19)36-16-17-5-6-17/h2-4,7-10,13-15,17,27H,5-6,11-12,16H2,1H3.
What are the key properties of 2-methoxyethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate?
2-methoxyethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate has a molecular weight of 509.51 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoate is sourced from PubChem (CID 24774931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).