2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

C13H14N4O — CID 107384686

IUPAC2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESCn1ccc(-c2ncc3c(n2)CCCCC3=O)n1
InChIInChI=1S/C13H14N4O/c1-17-7-6-11(16-17)13-14-8-9-10(15-13)4-2-3-5-12(9)18/h6-8H,2-5H2,1H3
InChIKeyYPVVOHVRXQMKSN-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.79
Rot. Bonds1

About 2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (PubChem CID 107384686) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
PubChem CID107384686
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESCn1ccc(-c2ncc3c(n2)CCCCC3=O)n1
InChIInChI=1S/C13H14N4O/c1-17-7-6-11(16-17)13-14-8-9-10(15-13)4-2-3-5-12(9)18/h6-8H,2-5H2,1H3
InChIKeyYPVVOHVRXQMKSN-UHFFFAOYSA-N
XLogP1.79
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylpyrazol-3-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 65197881
2-(5-methyl-2-pyridinyl)-7,8-dihydro-6H-quinazolin-5-one
CID 81312692
2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107384711
2-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 62009261
2-(5-methylthiophen-2-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 62008267
2-(3-propylimidazol-4-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 66139700
N-methyl-2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 65197983
2-(1-methyl-2,3-dihydroindol-5-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 62096504
2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107923929
2-(5-fluoro-2-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 62388943
2-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 62008259
2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107384649

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The IUPAC name of 2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (CID 107384686) is 2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is Cn1ccc(-c2ncc3c(n2)CCCCC3=O)n1.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The InChIKey is YPVVOHVRXQMKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-17-7-6-11(16-17)13-14-8-9-10(15-13)4-2-3-5-12(9)18/h6-8H,2-5H2,1H3.
What are the key properties of 2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one has a molecular weight of 242.28 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is sourced from PubChem (CID 107384686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).