cis-methyl (1S,2R)-2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate

C14H15BrClN3O2 — CID 58781350

IUPACcis-methyl (1S,2R)-2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@H]1c1cc(Cl)n2ncc(Br)c2n1
InChIInChI=1S/C14H15BrClN3O2/c1-21-14(20)9-5-3-2-4-8(9)11-6-12(16)19-13(18-11)10(15)7-17-19/h6-9H,2-5H2,1H3/t8-,9+/m1/s1
InChIKeyJIWRXOTXUNVFBB-BDAKNGLRSA-N
MW372.65 g/mol
LogP3.59
Rot. Bonds2

About cis-methyl (1S,2R)-2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate

cis-methyl (1S,2R)-2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate (PubChem CID 58781350) has the molecular formula C14H15BrClN3O2 and a molecular weight of 372.65 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
PubChem CID58781350
Molecular FormulaC14H15BrClN3O2
Molecular Weight372.65 g/mol
Exact Mass371.00
IUPAC Namecis-methyl (1S,2R)-2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@H]1c1cc(Cl)n2ncc(Br)c2n1
InChIInChI=1S/C14H15BrClN3O2/c1-21-14(20)9-5-3-2-4-8(9)11-6-12(16)19-13(18-11)10(15)7-17-19/h6-9H,2-5H2,1H3/t8-,9+/m1/s1
InChIKeyJIWRXOTXUNVFBB-BDAKNGLRSA-N
XLogP3.59
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.65
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate (CID 58781350) is cis-methyl (1S,2R)-2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate is COC(=O)[C@H]1CCCC[C@H]1c1cc(Cl)n2ncc(Br)c2n1.
What is the InChIKey of cis-methyl (1S,2R)-2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The InChIKey is JIWRXOTXUNVFBB-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H15BrClN3O2/c1-21-14(20)9-5-3-2-4-8(9)11-6-12(16)19-13(18-11)10(15)7-17-19/h6-9H,2-5H2,1H3/t8-,9+/m1/s1.
What are the key properties of cis-methyl (1S,2R)-2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
cis-methyl (1S,2R)-2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate has a molecular weight of 372.65 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58781350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).