1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one

C13H18N4O — CID 116618391

IUPAC1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one
SMILESCCC(CC)n1ccc(Cn2cccnc2=O)n1
InChIInChI=1S/C13H18N4O/c1-3-12(4-2)17-9-6-11(15-17)10-16-8-5-7-14-13(16)18/h5-9,12H,3-4,10H2,1-2H3
InChIKeyDRZBMBPFKFXKFC-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.85
Rot. Bonds5

About 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one

1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one (PubChem CID 116618391) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one
PubChem CID116618391
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one
SMILESCCC(CC)n1ccc(Cn2cccnc2=O)n1
InChIInChI=1S/C13H18N4O/c1-3-12(4-2)17-9-6-11(15-17)10-16-8-5-7-14-13(16)18/h5-9,12H,3-4,10H2,1-2H3
InChIKeyDRZBMBPFKFXKFC-UHFFFAOYSA-N
XLogP1.85
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-iodo-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-one
CID 79784713
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 116625039
1-pentan-3-yl-3-(pyrrol-1-ylmethyl)pyrazole
CID 64779775
6-chloro-5-methoxy-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-4-one
CID 114585455
1-[(5-aminopyrazin-2-yl)methyl]pyrimidin-2-one
CID 103057009
5-ethyl-5-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]imidazolidine-2,4-dione
CID 64778325
3-(bromomethyl)-1-pentan-3-ylpyrazole
CID 81222884
1-(1-pentan-3-ylpyrazol-3-yl)-3-pyridin-2-ylpropan-2-ol
CID 64784536
3-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyridin-2-amine
CID 64777549
3,5-dimethyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrazole-4-carbaldehyde
CID 64785210
3-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperazin-2-one
CID 64777692
1-(2-aminobutyl)pyrimidin-2-one
CID 62040793

Frequently Asked Questions

What is the IUPAC name of 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one?
The IUPAC name of 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one (CID 116618391) is 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one.
What is the SMILES notation for 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one?
The canonical SMILES for 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one is CCC(CC)n1ccc(Cn2cccnc2=O)n1.
What is the InChIKey of 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one?
The InChIKey is DRZBMBPFKFXKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-12(4-2)17-9-6-11(15-17)10-16-8-5-7-14-13(16)18/h5-9,12H,3-4,10H2,1-2H3.
What are the key properties of 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one?
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one has a molecular weight of 246.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrimidin-2-one is sourced from PubChem (CID 116618391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).