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

C17H22ClN3O2 — CID 86667838

IUPACtert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CC1
InChIInChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)12-6-4-11(5-7-12)13-10-14(18)21-15(20-13)8-9-19-21/h8-12H,4-7H2,1-3H3
InChIKeyGIRTVSQASKDEMZ-UHFFFAOYSA-N
MW335.84 g/mol
LogP4.00
Rot. Bonds2

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

tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate (PubChem CID 86667838) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
PubChem CID86667838
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Nametert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CC1
InChIInChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)12-6-4-11(5-7-12)13-10-14(18)21-15(20-13)8-9-19-21/h8-12H,4-7H2,1-3H3
InChIKeyGIRTVSQASKDEMZ-UHFFFAOYSA-N
XLogP4.00
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate (CID 86667838) is tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CC1.
What is the InChIKey of tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The InChIKey is GIRTVSQASKDEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)12-6-4-11(5-7-12)13-10-14(18)21-15(20-13)8-9-19-21/h8-12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate has a molecular weight of 335.84 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 86667838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).