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

C28H34ClN7O4 — CID 159322913

IUPACmethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CC1.COC(=O)C1CCC(c2cc(N)n3nccc3n2)CC1
InChIInChI=1S/C14H16ClN3O2.C14H18N4O2/c2*1-20-14(19)10-4-2-9(3-5-10)11-8-12(15)18-13(17-11)6-7-16-18/h6-10H,2-5H2,1H3;6-10H,2-5,15H2,1H3
InChIKeyLDZKFUFTETTYAO-UHFFFAOYSA-N
MW568.08 g/mol
LogP4.59
Rot. Bonds4

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

methyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate (PubChem CID 159322913) has the molecular formula C28H34ClN7O4 and a molecular weight of 568.08 g/mol. Its IUPAC name is methyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
PubChem CID159322913
Molecular FormulaC28H34ClN7O4
Molecular Weight568.08 g/mol
Exact Mass567.24
IUPAC Namemethyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CC1.COC(=O)C1CCC(c2cc(N)n3nccc3n2)CC1
InChIInChI=1S/C14H16ClN3O2.C14H18N4O2/c2*1-20-14(19)10-4-2-9(3-5-10)11-8-12(15)18-13(17-11)6-7-16-18/h6-10H,2-5H2,1H3;6-10H,2-5,15H2,1H3
InChIKeyLDZKFUFTETTYAO-UHFFFAOYSA-N
XLogP4.59
TPSA139.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.08
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate (CID 159322913) is methyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate is COC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CC1.COC(=O)C1CCC(c2cc(N)n3nccc3n2)CC1.
What is the InChIKey of methyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The InChIKey is LDZKFUFTETTYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2.C14H18N4O2/c2*1-20-14(19)10-4-2-9(3-5-10)11-8-12(15)18-13(17-11)6-7-16-18/h6-10H,2-5H2,1H3;6-10H,2-5,15H2,1H3.
What are the key properties of methyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
methyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate has a molecular weight of 568.08 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 159322913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).