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

C23H20F2N4O2 — CID 24775752

IUPAC3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]aniline
SMILESNc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIInChI=1S/C23H20F2N4O2/c24-23(25)31-20-7-6-16(11-21(20)30-13-14-4-5-14)19-8-9-27-22-12-18(28-29(19)22)15-2-1-3-17(26)10-15/h1-3,6-12,14,23H,4-5,13,26H2
InChIKeyOZSHYWPSAUPTKK-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.04
Rot. Bonds7

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

3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]aniline (PubChem CID 24775752) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]aniline
PubChem CID24775752
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]aniline
SMILESNc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIInChI=1S/C23H20F2N4O2/c24-23(25)31-20-7-6-16(11-21(20)30-13-14-4-5-14)19-8-9-27-22-12-18(28-29(19)22)15-2-1-3-17(26)10-15/h1-3,6-12,14,23H,4-5,13,26H2
InChIKeyOZSHYWPSAUPTKK-UHFFFAOYSA-N
XLogP5.04
TPSA74.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]aniline?
The IUPAC name of 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]aniline (CID 24775752) is 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]aniline.
What is the SMILES notation for 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]aniline?
The canonical SMILES for 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]aniline is Nc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1.
What is the InChIKey of 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]aniline?
The InChIKey is OZSHYWPSAUPTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c24-23(25)31-20-7-6-16(11-21(20)30-13-14-4-5-14)19-8-9-27-22-12-18(28-29(19)22)15-2-1-3-17(26)10-15/h1-3,6-12,14,23H,4-5,13,26H2.
What are the key properties of 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]aniline?
3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]aniline has a molecular weight of 422.44 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24775752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).