7-chloro-5-cyclohexylpyrazolo[1,5-a]pyrimidine;5-cyclohexyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C24H29ClN6O — CID 159909774

IUPAC7-chloro-5-cyclohexylpyrazolo[1,5-a]pyrimidine;5-cyclohexyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESClc1cc(C2CCCCC2)nc2ccnn12.O=c1cc(C2CCCCC2)nc2cc[nH]n12
InChIInChI=1S/C12H14ClN3.C12H15N3O/c13-11-8-10(9-4-2-1-3-5-9)15-12-6-7-14-16(11)12;16-12-8-10(9-4-2-1-3-5-9)14-11-6-7-13-15(11)12/h6-9H,1-5H2;6-9,13H,1-5H2
InChIKeyDYDORKYTXBUSAP-UHFFFAOYSA-N
MW452.99 g/mol
LogP5.50
Rot. Bonds2

About 7-chloro-5-cyclohexylpyrazolo[1,5-a]pyrimidine;5-cyclohexyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

7-chloro-5-cyclohexylpyrazolo[1,5-a]pyrimidine;5-cyclohexyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 159909774) has the molecular formula C24H29ClN6O and a molecular weight of 452.99 g/mol. Its IUPAC name is 7-chloro-5-cyclohexylpyrazolo[1,5-a]pyrimidine;5-cyclohexyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name7-chloro-5-cyclohexylpyrazolo[1,5-a]pyrimidine;5-cyclohexyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID159909774
Molecular FormulaC24H29ClN6O
Molecular Weight452.99 g/mol
Exact Mass452.21
IUPAC Name7-chloro-5-cyclohexylpyrazolo[1,5-a]pyrimidine;5-cyclohexyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESClc1cc(C2CCCCC2)nc2ccnn12.O=c1cc(C2CCCCC2)nc2cc[nH]n12
InChIInChI=1S/C12H14ClN3.C12H15N3O/c13-11-8-10(9-4-2-1-3-5-9)15-12-6-7-14-16(11)12;16-12-8-10(9-4-2-1-3-5-9)14-11-6-7-13-15(11)12/h6-9H,1-5H2;6-9,13H,1-5H2
InChIKeyDYDORKYTXBUSAP-UHFFFAOYSA-N
XLogP5.50
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.99
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-cyclohexylpyrazolo[1,5-a]pyrimidine;5-cyclohexyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 7-chloro-5-cyclohexylpyrazolo[1,5-a]pyrimidine;5-cyclohexyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 159909774) is 7-chloro-5-cyclohexylpyrazolo[1,5-a]pyrimidine;5-cyclohexyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 7-chloro-5-cyclohexylpyrazolo[1,5-a]pyrimidine;5-cyclohexyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 7-chloro-5-cyclohexylpyrazolo[1,5-a]pyrimidine;5-cyclohexyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Clc1cc(C2CCCCC2)nc2ccnn12.O=c1cc(C2CCCCC2)nc2cc[nH]n12.
What is the InChIKey of 7-chloro-5-cyclohexylpyrazolo[1,5-a]pyrimidine;5-cyclohexyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DYDORKYTXBUSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3.C12H15N3O/c13-11-8-10(9-4-2-1-3-5-9)15-12-6-7-14-16(11)12;16-12-8-10(9-4-2-1-3-5-9)14-11-6-7-13-15(11)12/h6-9H,1-5H2;6-9,13H,1-5H2.
What are the key properties of 7-chloro-5-cyclohexylpyrazolo[1,5-a]pyrimidine;5-cyclohexyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
7-chloro-5-cyclohexylpyrazolo[1,5-a]pyrimidine;5-cyclohexyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 452.99 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-cyclohexylpyrazolo[1,5-a]pyrimidine;5-cyclohexyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 159909774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).