4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde

C15H13ClN4O2 — CID 177248033

IUPAC4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)cc(C)c1Oc1nc(Cl)nc2nn(C)cc12
InChIInChI=1S/C15H13ClN4O2/c1-8-4-10(7-21)5-9(2)12(8)22-14-11-6-20(3)19-13(11)17-15(16)18-14/h4-7H,1-3H3
InChIKeyPXHPKKVKWNMHGI-UHFFFAOYSA-N
MW316.75 g/mol
LogP3.24
Rot. Bonds3

About 4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde

4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde (PubChem CID 177248033) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is 4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde
PubChem CID177248033
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC Name4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)cc(C)c1Oc1nc(Cl)nc2nn(C)cc12
InChIInChI=1S/C15H13ClN4O2/c1-8-4-10(7-21)5-9(2)12(8)22-14-11-6-20(3)19-13(11)17-15(16)18-14/h4-7H,1-3H3
InChIKeyPXHPKKVKWNMHGI-UHFFFAOYSA-N
XLogP3.24
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde?
The IUPAC name of 4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde (CID 177248033) is 4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde.
What is the SMILES notation for 4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde?
The canonical SMILES for 4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde is Cc1cc(C=O)cc(C)c1Oc1nc(Cl)nc2nn(C)cc12.
What is the InChIKey of 4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde?
The InChIKey is PXHPKKVKWNMHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c1-8-4-10(7-21)5-9(2)12(8)22-14-11-6-20(3)19-13(11)17-15(16)18-14/h4-7H,1-3H3.
What are the key properties of 4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde?
4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde has a molecular weight of 316.75 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-3,5-dimethylbenzaldehyde is sourced from PubChem (CID 177248033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).