3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol

C17H12ClN5O — CID 5327840

IUPAC3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESOc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C17H12ClN5O/c18-11-4-2-5-12(8-11)21-16-14-15(10-3-1-6-13(24)7-10)22-23-17(14)20-9-19-16/h1-9,24H,(H2,19,20,21,22,23)
InChIKeyDVMBLTDKHALLLH-UHFFFAOYSA-N
MW337.77 g/mol
LogP4.12
Rot. Bonds3

About 3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol

3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 5327840) has the molecular formula C17H12ClN5O and a molecular weight of 337.77 g/mol. Its IUPAC name is 3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol
PubChem CID5327840
Molecular FormulaC17H12ClN5O
Molecular Weight337.77 g/mol
Exact Mass337.07
IUPAC Name3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESOc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C17H12ClN5O/c18-11-4-2-5-12(8-11)21-16-14-15(10-3-1-6-13(24)7-10)22-23-17(14)20-9-19-16/h1-9,24H,(H2,19,20,21,22,23)
InChIKeyDVMBLTDKHALLLH-UHFFFAOYSA-N
XLogP4.12
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The IUPAC name of 3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 5327840) is 3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol.
What is the SMILES notation for 3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol is Oc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1.
What is the InChIKey of 3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The InChIKey is DVMBLTDKHALLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O/c18-11-4-2-5-12(8-11)21-16-14-15(10-3-1-6-13(24)7-10)22-23-17(14)20-9-19-16/h1-9,24H,(H2,19,20,21,22,23).
What are the key properties of 3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 337.77 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 5327840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).