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

C33H46ClN7O4 — CID 159853040

IUPACethyl 4-[(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;methane
SMILESC.CCOC(=O)C1CCC(Cc2cc(Cl)n3nccc3n2)CC1.CCOC(=O)C1CCC(Cc2cc(N)n3nccc3n2)CC1
InChIInChI=1S/C16H20ClN3O2.C16H22N4O2.CH4/c2*1-2-22-16(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;7-8,10-12H,2-6,9,17H2,1H3;1H4
InChIKeyNQEKHLBFZFSMHU-UHFFFAOYSA-N
MW640.23 g/mol
LogP6.15
Rot. Bonds8

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

ethyl 4-[(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;methane (PubChem CID 159853040) has the molecular formula C33H46ClN7O4 and a molecular weight of 640.23 g/mol. Its IUPAC name is ethyl 4-[(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;methane.

Molecular Properties

Compound Nameethyl 4-[(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;methane
PubChem CID159853040
Molecular FormulaC33H46ClN7O4
Molecular Weight640.23 g/mol
Exact Mass639.33
IUPAC Nameethyl 4-[(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;methane
SMILESC.CCOC(=O)C1CCC(Cc2cc(Cl)n3nccc3n2)CC1.CCOC(=O)C1CCC(Cc2cc(N)n3nccc3n2)CC1
InChIInChI=1S/C16H20ClN3O2.C16H22N4O2.CH4/c2*1-2-22-16(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;7-8,10-12H,2-6,9,17H2,1H3;1H4
InChIKeyNQEKHLBFZFSMHU-UHFFFAOYSA-N
XLogP6.15
TPSA139.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.23
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;methane?
The IUPAC name of ethyl 4-[(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;methane (CID 159853040) is ethyl 4-[(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;methane.
What is the SMILES notation for ethyl 4-[(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;methane?
The canonical SMILES for ethyl 4-[(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;methane is C.CCOC(=O)C1CCC(Cc2cc(Cl)n3nccc3n2)CC1.CCOC(=O)C1CCC(Cc2cc(N)n3nccc3n2)CC1.
What is the InChIKey of ethyl 4-[(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;methane?
The InChIKey is NQEKHLBFZFSMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2.C16H22N4O2.CH4/c2*1-2-22-16(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;7-8,10-12H,2-6,9,17H2,1H3;1H4.
What are the key properties of ethyl 4-[(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;methane?
ethyl 4-[(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;methane has a molecular weight of 640.23 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;ethyl 4-[(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl]cyclohexane-1-carboxylate;methane is sourced from PubChem (CID 159853040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).