(1R)-5,7-dichloro-1-methyl-2-(4-pyrazol-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline

C17H15Cl2N5 — CID 97024933

IUPAC(1R)-5,7-dichloro-1-methyl-2-(4-pyrazol-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1c2cc(Cl)cc(Cl)c2CCN1c1nccc(-n2cccn2)n1
InChIInChI=1S/C17H15Cl2N5/c1-11-14-9-12(18)10-15(19)13(14)4-8-23(11)17-20-6-3-16(22-17)24-7-2-5-21-24/h2-3,5-7,9-11H,4,8H2,1H3/t11-/m1/s1
InChIKeyHXWDQYKVXMKVJD-LLVKDONJSA-N
MW360.25 g/mol
LogP4.09
Rot. Bonds2

About (1R)-5,7-dichloro-1-methyl-2-(4-pyrazol-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline

(1R)-5,7-dichloro-1-methyl-2-(4-pyrazol-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 97024933) has the molecular formula C17H15Cl2N5 and a molecular weight of 360.25 g/mol. Its IUPAC name is (1R)-5,7-dichloro-1-methyl-2-(4-pyrazol-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R)-5,7-dichloro-1-methyl-2-(4-pyrazol-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID97024933
Molecular FormulaC17H15Cl2N5
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Name(1R)-5,7-dichloro-1-methyl-2-(4-pyrazol-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1c2cc(Cl)cc(Cl)c2CCN1c1nccc(-n2cccn2)n1
InChIInChI=1S/C17H15Cl2N5/c1-11-14-9-12(18)10-15(19)13(14)4-8-23(11)17-20-6-3-16(22-17)24-7-2-5-21-24/h2-3,5-7,9-11H,4,8H2,1H3/t11-/m1/s1
InChIKeyHXWDQYKVXMKVJD-LLVKDONJSA-N
XLogP4.09
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-5,7-dichloro-1-methyl-2-(4-pyrazol-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R)-5,7-dichloro-1-methyl-2-(4-pyrazol-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline (CID 97024933) is (1R)-5,7-dichloro-1-methyl-2-(4-pyrazol-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R)-5,7-dichloro-1-methyl-2-(4-pyrazol-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R)-5,7-dichloro-1-methyl-2-(4-pyrazol-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline is C[C@@H]1c2cc(Cl)cc(Cl)c2CCN1c1nccc(-n2cccn2)n1.
What is the InChIKey of (1R)-5,7-dichloro-1-methyl-2-(4-pyrazol-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is HXWDQYKVXMKVJD-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15Cl2N5/c1-11-14-9-12(18)10-15(19)13(14)4-8-23(11)17-20-6-3-16(22-17)24-7-2-5-21-24/h2-3,5-7,9-11H,4,8H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-5,7-dichloro-1-methyl-2-(4-pyrazol-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline?
(1R)-5,7-dichloro-1-methyl-2-(4-pyrazol-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 360.25 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5,7-dichloro-1-methyl-2-(4-pyrazol-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 97024933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).