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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Related Compounds

3-({4-[(3-chlorophenyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}amino)phenol
CID 5327831
N-[5-chloro-6-(4-hydroxyphenyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]cyclopropanecarboxamide
CID 135435012
4-({4-[(3-chlorophenyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}amino)phenol
CID 5327829
4-N-(3-chlorophenyl)-3-N-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 5327838
3-(3-Hydroxy-phenyl)-4-(3-chloro-phenylamino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327840
N-(3-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327841
N-(3-chlorophenyl)-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327839
N-[6-(3-chloro-4-hydroxyphenyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]cyclopropanecarboxamide
CID 135435017
3-(4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol
CID 24905256
4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol
CID 135750268
4-[3-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenol
CID 164611345
[4-[3-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]urea
CID 164619498

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).