4-[5-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol

C18H12ClFN4O — CID 59662485

IUPAC4-[5-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESOc1ccc(-c2cnn3ccc(Nc4ccc(F)c(Cl)c4)nc23)cc1
InChIInChI=1S/C18H12ClFN4O/c19-15-9-12(3-6-16(15)20)22-17-7-8-24-18(23-17)14(10-21-24)11-1-4-13(25)5-2-11/h1-10,25H,(H,22,23)
InChIKeyBUKSKBBGDOCVLQ-UHFFFAOYSA-N
MW354.77 g/mol
LogP4.64
Rot. Bonds3

About 4-[5-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol

4-[5-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol (PubChem CID 59662485) has the molecular formula C18H12ClFN4O and a molecular weight of 354.77 g/mol. Its IUPAC name is 4-[5-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name4-[5-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
PubChem CID59662485
Molecular FormulaC18H12ClFN4O
Molecular Weight354.77 g/mol
Exact Mass354.07
IUPAC Name4-[5-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESOc1ccc(-c2cnn3ccc(Nc4ccc(F)c(Cl)c4)nc23)cc1
InChIInChI=1S/C18H12ClFN4O/c19-15-9-12(3-6-16(15)20)22-17-7-8-24-18(23-17)14(10-21-24)11-1-4-13(25)5-2-11/h1-10,25H,(H,22,23)
InChIKeyBUKSKBBGDOCVLQ-UHFFFAOYSA-N
XLogP4.64
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The IUPAC name of 4-[5-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol (CID 59662485) is 4-[5-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol.
What is the SMILES notation for 4-[5-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The canonical SMILES for 4-[5-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol is Oc1ccc(-c2cnn3ccc(Nc4ccc(F)c(Cl)c4)nc23)cc1.
What is the InChIKey of 4-[5-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The InChIKey is BUKSKBBGDOCVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O/c19-15-9-12(3-6-16(15)20)22-17-7-8-24-18(23-17)14(10-21-24)11-1-4-13(25)5-2-11/h1-10,25H,(H,22,23).
What are the key properties of 4-[5-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
4-[5-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol has a molecular weight of 354.77 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol is sourced from PubChem (CID 59662485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).