(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C21H17ClN4O2 — CID 66875592

IUPAC(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC1c2ccc(-c3ccco3)cc2CCN1C(=O)c1cc2ncc(Cl)cn2n1
InChIInChI=1S/C21H17ClN4O2/c1-13-17-5-4-15(19-3-2-8-28-19)9-14(17)6-7-25(13)21(27)18-10-20-23-11-16(22)12-26(20)24-18/h2-5,8-13H,6-7H2,1H3
InChIKeyKBXCOVRLHTVJGD-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.40
Rot. Bonds2

About (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 66875592) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID66875592
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC1c2ccc(-c3ccco3)cc2CCN1C(=O)c1cc2ncc(Cl)cn2n1
InChIInChI=1S/C21H17ClN4O2/c1-13-17-5-4-15(19-3-2-8-28-19)9-14(17)6-7-25(13)21(27)18-10-20-23-11-16(22)12-26(20)24-18/h2-5,8-13H,6-7H2,1H3
InChIKeyKBXCOVRLHTVJGD-UHFFFAOYSA-N
XLogP4.40
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 66875592) is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC1c2ccc(-c3ccco3)cc2CCN1C(=O)c1cc2ncc(Cl)cn2n1.
What is the InChIKey of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is KBXCOVRLHTVJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-13-17-5-4-15(19-3-2-8-28-19)9-14(17)6-7-25(13)21(27)18-10-20-23-11-16(22)12-26(20)24-18/h2-5,8-13H,6-7H2,1H3.
What are the key properties of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 392.85 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 66875592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).