ethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate

C14H16Cl2N4O2 — CID 89449433

IUPACethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2ncc3c(Cl)nc(Cl)nc32)CC1
InChIInChI=1S/C14H16Cl2N4O2/c1-2-22-13(21)8-3-5-9(6-4-8)20-12-10(7-17-20)11(15)18-14(16)19-12/h7-9H,2-6H2,1H3
InChIKeyJFZVZOJCFDZEOB-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.43
Rot. Bonds3

About ethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate

ethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate (PubChem CID 89449433) has the molecular formula C14H16Cl2N4O2 and a molecular weight of 343.21 g/mol. Its IUPAC name is ethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate
PubChem CID89449433
Molecular FormulaC14H16Cl2N4O2
Molecular Weight343.21 g/mol
Exact Mass342.07
IUPAC Nameethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2ncc3c(Cl)nc(Cl)nc32)CC1
InChIInChI=1S/C14H16Cl2N4O2/c1-2-22-13(21)8-3-5-9(6-4-8)20-12-10(7-17-20)11(15)18-14(16)19-12/h7-9H,2-6H2,1H3
InChIKeyJFZVZOJCFDZEOB-UHFFFAOYSA-N
XLogP3.43
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate (CID 89449433) is ethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2ncc3c(Cl)nc(Cl)nc32)CC1.
What is the InChIKey of ethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate?
The InChIKey is JFZVZOJCFDZEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4O2/c1-2-22-13(21)8-3-5-9(6-4-8)20-12-10(7-17-20)11(15)18-14(16)19-12/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate?
ethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate has a molecular weight of 343.21 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 89449433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).