1-[3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone

C19H14ClN5O — CID 5093066

IUPAC1-[3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H14ClN5O/c1-12(26)13-3-2-4-15(9-13)24-18-17-10-23-25(19(17)22-11-21-18)16-7-5-14(20)6-8-16/h2-11H,1H3,(H,21,22,24)
InChIKeyRPDBNXDOHWMZEK-UHFFFAOYSA-N
MW363.81 g/mol
LogP4.42
Rot. Bonds4

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

1-[3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 5093066) has the molecular formula C19H14ClN5O and a molecular weight of 363.81 g/mol. Its IUPAC name is 1-[3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID5093066
Molecular FormulaC19H14ClN5O
Molecular Weight363.81 g/mol
Exact Mass363.09
IUPAC Name1-[3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H14ClN5O/c1-12(26)13-3-2-4-15(9-13)24-18-17-10-23-25(19(17)22-11-21-18)16-7-5-14(20)6-8-16/h2-11H,1H3,(H,21,22,24)
InChIKeyRPDBNXDOHWMZEK-UHFFFAOYSA-N
XLogP4.42
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone (CID 5093066) is 1-[3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is RPDBNXDOHWMZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O/c1-12(26)13-3-2-4-15(9-13)24-18-17-10-23-25(19(17)22-11-21-18)16-7-5-14(20)6-8-16/h2-11H,1H3,(H,21,22,24).
What are the key properties of 1-[3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 363.81 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 5093066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).