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

C17H12ClN5O — CID 135402835

IUPAC4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESOc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C17H12ClN5O/c18-11-2-1-3-12(8-11)21-16-14-15(10-4-6-13(24)7-5-10)22-23-17(14)20-9-19-16/h1-9,24H,(H2,19,20,21,22,23)
InChIKeyDTGDQRLXHBUCRM-UHFFFAOYSA-N
MW337.77 g/mol
LogP4.12
Rot. Bonds3

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

4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 135402835) has the molecular formula C17H12ClN5O and a molecular weight of 337.77 g/mol. Its IUPAC name is 4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol
PubChem CID135402835
Molecular FormulaC17H12ClN5O
Molecular Weight337.77 g/mol
Exact Mass337.07
IUPAC Name4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESOc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C17H12ClN5O/c18-11-2-1-3-12(8-11)21-16-14-15(10-4-6-13(24)7-5-10)22-23-17(14)20-9-19-16/h1-9,24H,(H2,19,20,21,22,23)
InChIKeyDTGDQRLXHBUCRM-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 4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The IUPAC name of 4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 135402835) is 4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol.
What is the SMILES notation for 4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The canonical SMILES for 4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol is Oc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1.
What is the InChIKey of 4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The InChIKey is DTGDQRLXHBUCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O/c18-11-2-1-3-12(8-11)21-16-14-15(10-4-6-13(24)7-5-10)22-23-17(14)20-9-19-16/h1-9,24H,(H2,19,20,21,22,23).
What are the key properties of 4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
4-[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 4-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 135402835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).