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

C24H19F2N3O4 — CID 24774929

IUPAC3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIInChI=1S/C24H19F2N3O4/c25-24(26)33-20-7-6-16(11-21(20)32-13-14-4-5-14)19-8-9-27-22-12-18(28-29(19)22)15-2-1-3-17(10-15)23(30)31/h1-3,6-12,14,24H,4-5,13H2,(H,30,31)
InChIKeyBKLGRJJDKXPKPX-UHFFFAOYSA-N
MW451.43 g/mol
LogP5.15
Rot. Bonds8

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

3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid (PubChem CID 24774929) has the molecular formula C24H19F2N3O4 and a molecular weight of 451.43 g/mol. Its IUPAC name is 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid
PubChem CID24774929
Molecular FormulaC24H19F2N3O4
Molecular Weight451.43 g/mol
Exact Mass451.13
IUPAC Name3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIInChI=1S/C24H19F2N3O4/c25-24(26)33-20-7-6-16(11-21(20)32-13-14-4-5-14)19-8-9-27-22-12-18(28-29(19)22)15-2-1-3-17(10-15)23(30)31/h1-3,6-12,14,24H,4-5,13H2,(H,30,31)
InChIKeyBKLGRJJDKXPKPX-UHFFFAOYSA-N
XLogP5.15
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.43
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]benzoic acid?
The IUPAC name of 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid (CID 24774929) is 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid is O=C(O)c1cccc(-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]benzoic acid?
The InChIKey is BKLGRJJDKXPKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O4/c25-24(26)33-20-7-6-16(11-21(20)32-13-14-4-5-14)19-8-9-27-22-12-18(28-29(19)22)15-2-1-3-17(10-15)23(30)31/h1-3,6-12,14,24H,4-5,13H2,(H,30,31).
What are the key properties of 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid?
3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid has a molecular weight of 451.43 g/mol, XLogP of 5.15, 8 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]benzoic acid is sourced from PubChem (CID 24774929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).