3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one

C13H15N3O2 — CID 135590614

IUPAC3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one
SMILESCC(=O)c1c(C)n2nc3c(c2[nH]c1=O)CCCC3
InChIInChI=1S/C13H15N3O2/c1-7-11(8(2)17)13(18)14-12-9-5-3-4-6-10(9)15-16(7)12/h3-6H2,1-2H3,(H,14,18)
InChIKeyQGVUKLIPJIGFBD-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.41
Rot. Bonds1

About 3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one

3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one (PubChem CID 135590614) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one.

Molecular Properties

Compound Name3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one
PubChem CID135590614
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one
SMILESCC(=O)c1c(C)n2nc3c(c2[nH]c1=O)CCCC3
InChIInChI=1S/C13H15N3O2/c1-7-11(8(2)17)13(18)14-12-9-5-3-4-6-10(9)15-16(7)12/h3-6H2,1-2H3,(H,14,18)
InChIKeyQGVUKLIPJIGFBD-UHFFFAOYSA-N
XLogP1.41
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Acetyl-6-methyl-3,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-one
CID 135590615
1-(3-Amino-4,5,6,7-tetrahydroindazol-2-yl)ethanone
CID 12211795
5-acetyl-1,3,6-trimethyl-7H-pyrazolo[5,4-b]pyridin-4-one
CID 136114942
1,3,5,6-tetramethyl-7H-pyrazolo[5,4-b]pyridin-4-one
CID 136153850
N-(1-hydroxy-4,5,6,7-tetrahydroindazol-3-yl)acetamide
CID 137399483
N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)cyclohexanecarboxamide
CID 139801514
N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)acetamide
CID 139801575
N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)acetamide
CID 145769795
1,3-dimethyl-7H-pyrazolo[5,4-b]pyridine-4,6-dione
CID 175964495
4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one
CID 135590497
7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one
CID 135590498
10,11-Dimethyl-1,8,12-triazatricyclo[7.3.0.0,2,6]dodeca-2(6),7,9,11-tetraen-7-ol
CID 136869026

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one?
The IUPAC name of 3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one (CID 135590614) is 3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one.
What is the SMILES notation for 3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one?
The canonical SMILES for 3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one is CC(=O)c1c(C)n2nc3c(c2[nH]c1=O)CCCC3.
What is the InChIKey of 3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one?
The InChIKey is QGVUKLIPJIGFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-7-11(8(2)17)13(18)14-12-9-5-3-4-6-10(9)15-16(7)12/h3-6H2,1-2H3,(H,14,18).
What are the key properties of 3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one?
3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one has a molecular weight of 245.28 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-methyl-7,8,9,10-tetrahydro-1H-pyrimido[1,2-b]indazol-2-one is sourced from PubChem (CID 135590614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).