6-(5-chloro-3-cyclohex-3-en-1-yl-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)quinoline

C28H23ClN4O — CID 134307284

IUPAC6-(5-chloro-3-cyclohex-3-en-1-yl-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)quinoline
SMILESCOc1c(-c2ccc3ncccc3c2)c(Cl)nc2c(C3CC=CCC3)c(-c3ccccc3)nn12
InChIInChI=1S/C28H23ClN4O/c1-34-28-24(21-14-15-22-20(17-21)13-8-16-30-22)26(29)31-27-23(18-9-4-2-5-10-18)25(32-33(27)28)19-11-6-3-7-12-19/h2-4,6-8,11-18H,5,9-10H2,1H3
InChIKeyRYOCWOBNLXSXFG-UHFFFAOYSA-N
MW466.97 g/mol
LogP7.10
Rot. Bonds4

About 6-(5-chloro-3-cyclohex-3-en-1-yl-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)quinoline

6-(5-chloro-3-cyclohex-3-en-1-yl-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)quinoline (PubChem CID 134307284) has the molecular formula C28H23ClN4O and a molecular weight of 466.97 g/mol. Its IUPAC name is 6-(5-chloro-3-cyclohex-3-en-1-yl-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)quinoline.

Molecular Properties

Compound Name6-(5-chloro-3-cyclohex-3-en-1-yl-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)quinoline
PubChem CID134307284
Molecular FormulaC28H23ClN4O
Molecular Weight466.97 g/mol
Exact Mass466.16
IUPAC Name6-(5-chloro-3-cyclohex-3-en-1-yl-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)quinoline
SMILESCOc1c(-c2ccc3ncccc3c2)c(Cl)nc2c(C3CC=CCC3)c(-c3ccccc3)nn12
InChIInChI=1S/C28H23ClN4O/c1-34-28-24(21-14-15-22-20(17-21)13-8-16-30-22)26(29)31-27-23(18-9-4-2-5-10-18)25(32-33(27)28)19-11-6-3-7-12-19/h2-4,6-8,11-18H,5,9-10H2,1H3
InChIKeyRYOCWOBNLXSXFG-UHFFFAOYSA-N
XLogP7.10
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-3-cyclohex-3-en-1-yl-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)quinoline?
The IUPAC name of 6-(5-chloro-3-cyclohex-3-en-1-yl-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)quinoline (CID 134307284) is 6-(5-chloro-3-cyclohex-3-en-1-yl-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)quinoline.
What is the SMILES notation for 6-(5-chloro-3-cyclohex-3-en-1-yl-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)quinoline?
The canonical SMILES for 6-(5-chloro-3-cyclohex-3-en-1-yl-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)quinoline is COc1c(-c2ccc3ncccc3c2)c(Cl)nc2c(C3CC=CCC3)c(-c3ccccc3)nn12.
What is the InChIKey of 6-(5-chloro-3-cyclohex-3-en-1-yl-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)quinoline?
The InChIKey is RYOCWOBNLXSXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O/c1-34-28-24(21-14-15-22-20(17-21)13-8-16-30-22)26(29)31-27-23(18-9-4-2-5-10-18)25(32-33(27)28)19-11-6-3-7-12-19/h2-4,6-8,11-18H,5,9-10H2,1H3.
What are the key properties of 6-(5-chloro-3-cyclohex-3-en-1-yl-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)quinoline?
6-(5-chloro-3-cyclohex-3-en-1-yl-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)quinoline has a molecular weight of 466.97 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-3-cyclohex-3-en-1-yl-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)quinoline is sourced from PubChem (CID 134307284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).