3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

C12H13BrN4O — CID 136544809

IUPAC3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCn1cc(Br)c(Cn2cnc3c(c2=O)CCC3)n1
InChIInChI=1S/C12H13BrN4O/c1-16-5-9(13)11(15-16)6-17-7-14-10-4-2-3-8(10)12(17)18/h5,7H,2-4,6H2,1H3
InChIKeyZPOAFWRJKIJRCJ-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.28
Rot. Bonds2

About 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 136544809) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID136544809
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCn1cc(Br)c(Cn2cnc3c(c2=O)CCC3)n1
InChIInChI=1S/C12H13BrN4O/c1-16-5-9(13)11(15-16)6-17-7-14-10-4-2-3-8(10)12(17)18/h5,7H,2-4,6H2,1H3
InChIKeyZPOAFWRJKIJRCJ-UHFFFAOYSA-N
XLogP1.28
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one with MolForge

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Related Compounds

3-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 130657509
2-(4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile
CID 130744034
3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 99827301
3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinazolin-4-one
CID 163974931
4-bromo-3-(bromomethyl)-1-methylpyrazole
CID 67979675
3-(2-piperidin-2-ylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 82105331
1-[(4-bromo-1-methylpyrazol-3-yl)methyl]piperazine
CID 83901819
3-[[(2R)-1-oxaspiro[4.5]decan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 164636026
4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole
CID 159048290
3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 136532121
1-(4-bromo-1-methylpyrazol-3-yl)propan-2-amine
CID 83887921
3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one
CID 166324521

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 136544809) is 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is Cn1cc(Br)c(Cn2cnc3c(c2=O)CCC3)n1.
What is the InChIKey of 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is ZPOAFWRJKIJRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-16-5-9(13)11(15-16)6-17-7-14-10-4-2-3-8(10)12(17)18/h5,7H,2-4,6H2,1H3.
What are the key properties of 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 309.17 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-methylpyrazol-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 136544809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).