2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one

C20H21N5O2 — CID 137129920

IUPAC2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-c2cnn(CCC(=O)N3CCc4ccccc4C3)c2)n1
InChIInChI=1S/C20H21N5O2/c1-14-10-18(26)23-20(22-14)17-11-21-25(13-17)9-7-19(27)24-8-6-15-4-2-3-5-16(15)12-24/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,23,26)
InChIKeyISAGEAHODPESHG-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.92
Rot. Bonds4

About 2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one

2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137129920) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID137129920
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-c2cnn(CCC(=O)N3CCc4ccccc4C3)c2)n1
InChIInChI=1S/C20H21N5O2/c1-14-10-18(26)23-20(22-14)17-11-21-25(13-17)9-7-19(27)24-8-6-15-4-2-3-5-16(15)12-24/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,23,26)
InChIKeyISAGEAHODPESHG-UHFFFAOYSA-N
XLogP1.92
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one (CID 137129920) is 2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(-c2cnn(CCC(=O)N3CCc4ccccc4C3)c2)n1.
What is the InChIKey of 2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is ISAGEAHODPESHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-14-10-18(26)23-20(22-14)17-11-21-25(13-17)9-7-19(27)24-8-6-15-4-2-3-5-16(15)12-24/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,23,26).
What are the key properties of 2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one?
2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 363.42 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137129920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).