1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol

C14H14ClN5O — CID 17017238

IUPAC1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESCCC(O)Nc1ncnc2c1cnn2-c1cccc(Cl)c1
InChIInChI=1S/C14H14ClN5O/c1-2-12(21)19-13-11-7-18-20(14(11)17-8-16-13)10-5-3-4-9(15)6-10/h3-8,12,21H,2H2,1H3,(H,16,17,19)
InChIKeyJACJRSWIRLKVHA-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.61
Rot. Bonds4

About 1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol

1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 17017238) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID17017238
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESCCC(O)Nc1ncnc2c1cnn2-c1cccc(Cl)c1
InChIInChI=1S/C14H14ClN5O/c1-2-12(21)19-13-11-7-18-20(14(11)17-8-16-13)10-5-3-4-9(15)6-10/h3-8,12,21H,2H2,1H3,(H,16,17,19)
InChIKeyJACJRSWIRLKVHA-UHFFFAOYSA-N
XLogP2.61
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017215
1-(3-chlorophenyl)-4-ethylsulfanylpyrazolo[5,4-d]pyrimidine
CID 7475893
1-(3-chlorophenyl)-N-(3,5-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 41476368
1-(3-chlorophenyl)-N-(4-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017293
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 17017298
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzohydrazide
CID 17017695
(2R)-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-1-ol
CID 866510
(2S)-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-1-ol
CID 866509
N-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866423
4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide
CID 108777718
ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate
CID 108773589
diethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-methylfuran-3,4-dicarboxylate
CID 108776169

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol (CID 17017238) is 1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol is CCC(O)Nc1ncnc2c1cnn2-c1cccc(Cl)c1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is JACJRSWIRLKVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c1-2-12(21)19-13-11-7-18-20(14(11)17-8-16-13)10-5-3-4-9(15)6-10/h3-8,12,21H,2H2,1H3,(H,16,17,19).
What are the key properties of 1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 303.75 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 17017238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).