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

C34H45ClN6O5 — CID 158252625

IUPACtert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(=O)n3[nH]ccc3n2)CC1.CC(C)(C)OC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CC1
InChIInChI=1S/C17H22ClN3O2.C17H23N3O3/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;1-17(2,3)23-16(22)12-6-4-11(5-7-12)13-10-15(21)20-14(19-13)8-9-18-20/h8-12H,4-7H2,1-3H3;8-12,18H,4-7H2,1-3H3
InChIKeyNJYGULKFHCFUIN-UHFFFAOYSA-N
MW653.22 g/mol
LogP6.64
Rot. Bonds4

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

tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate (PubChem CID 158252625) has the molecular formula C34H45ClN6O5 and a molecular weight of 653.22 g/mol. Its IUPAC name is tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-oxo-1H-pyrazolo[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;tert-butyl 4-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
PubChem CID158252625
Molecular FormulaC34H45ClN6O5
Molecular Weight653.22 g/mol
Exact Mass652.31
IUPAC Nametert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(=O)n3[nH]ccc3n2)CC1.CC(C)(C)OC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CC1
InChIInChI=1S/C17H22ClN3O2.C17H23N3O3/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;1-17(2,3)23-16(22)12-6-4-11(5-7-12)13-10-15(21)20-14(19-13)8-9-18-20/h8-12H,4-7H2,1-3H3;8-12,18H,4-7H2,1-3H3
InChIKeyNJYGULKFHCFUIN-UHFFFAOYSA-N
XLogP6.64
TPSA132.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.22
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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;tert-butyl 4-(7-oxo-1H-pyrazolo[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;tert-butyl 4-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate (CID 158252625) is tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-oxo-1H-pyrazolo[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;tert-butyl 4-(7-oxo-1H-pyrazolo[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;tert-butyl 4-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(c2cc(=O)n3[nH]ccc3n2)CC1.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;tert-butyl 4-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The InChIKey is NJYGULKFHCFUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2.C17H23N3O3/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;1-17(2,3)23-16(22)12-6-4-11(5-7-12)13-10-15(21)20-14(19-13)8-9-18-20/h8-12H,4-7H2,1-3H3;8-12,18H,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-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate has a molecular weight of 653.22 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 10 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;tert-butyl 4-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 158252625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).