2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one

C19H20N4O2 — CID 135501733

IUPAC2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCc1nc(-n2[nH]c3c(c2=O)CCCC3)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C19H20N4O2/c1-12-15(11-13-7-3-2-4-8-13)17(24)21-19(20-12)23-18(25)14-9-5-6-10-16(14)22-23/h2-4,7-8,22H,5-6,9-11H2,1H3,(H,20,21,24)
InChIKeySJLBEKOJGLHTDH-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.03
Rot. Bonds3

About 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one

2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one (PubChem CID 135501733) has the molecular formula C19H20N4O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one.

Molecular Properties

Compound Name2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one
PubChem CID135501733
Molecular FormulaC19H20N4O2
Molecular Weight336.39 g/mol
Exact Mass336.16
IUPAC Name2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCc1nc(-n2[nH]c3c(c2=O)CCCC3)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C19H20N4O2/c1-12-15(11-13-7-3-2-4-8-13)17(24)21-19(20-12)23-18(25)14-9-5-6-10-16(14)22-23/h2-4,7-8,22H,5-6,9-11H2,1H3,(H,20,21,24)
InChIKeySJLBEKOJGLHTDH-UHFFFAOYSA-N
XLogP2.03
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one with MolForge

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Related Compounds

2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155562719
2-phenethyl-4,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one
CID 935179
2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389710
N-(7-hydroxy-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-phenylpropanamide
CID 661836
4-methyl-N-(7-oxo-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 929965
6-benzyl-5-methyl-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1264955
6-benzyl-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1830568
6-(4-isopropylbenzyl)-2,5-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 6485736
6-ethyl-2-(5-oxo-3-phenyl-2,5-dihydro-1H-pyrazol-1-yl)-4(3H)-pyrimidinone
CID 135439812
2-amino-5-cyclopropyl-6-[(2-methylphenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155518928
2-amino-5-cyclopropyl-6-[(4-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155520385
2-amino-6-[(3-chlorophenyl)methyl]-5-heptyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155522874

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one?
The IUPAC name of 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one (CID 135501733) is 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one.
What is the SMILES notation for 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one?
The canonical SMILES for 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one is Cc1nc(-n2[nH]c3c(c2=O)CCCC3)[nH]c(=O)c1Cc1ccccc1.
What is the InChIKey of 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one?
The InChIKey is SJLBEKOJGLHTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-12-15(11-13-7-3-2-4-8-13)17(24)21-19(20-12)23-18(25)14-9-5-6-10-16(14)22-23/h2-4,7-8,22H,5-6,9-11H2,1H3,(H,20,21,24).
What are the key properties of 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one?
2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one has a molecular weight of 336.39 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-one is sourced from PubChem (CID 135501733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).