ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate

C16H20ClN3O2 — CID 86667835

IUPACethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Cc2cc(Cl)n3nccc3n2)CC1
InChIInChI=1S/C16H20ClN3O2/c1-2-22-16(21)12-5-3-11(4-6-12)9-13-10-14(17)20-15(19-13)7-8-18-20/h7-8,10-12H,2-6,9H2,1H3
InChIKeyMRRYVEUPRFIEGL-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.29
Rot. Bonds4

About ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate

ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 86667835) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate
PubChem CID86667835
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Nameethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Cc2cc(Cl)n3nccc3n2)CC1
InChIInChI=1S/C16H20ClN3O2/c1-2-22-16(21)12-5-3-11(4-6-12)9-13-10-14(17)20-15(19-13)7-8-18-20/h7-8,10-12H,2-6,9H2,1H3
InChIKeyMRRYVEUPRFIEGL-UHFFFAOYSA-N
XLogP3.29
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate (CID 86667835) is ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Cc2cc(Cl)n3nccc3n2)CC1.
What is the InChIKey of ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is MRRYVEUPRFIEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-2-22-16(21)12-5-3-11(4-6-12)9-13-10-14(17)20-15(19-13)7-8-18-20/h7-8,10-12H,2-6,9H2,1H3.
What are the key properties of ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate?
ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 321.81 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 86667835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).