3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one

C14H12N4O — CID 115696938

IUPAC3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H12N4O/c19-14-6-7-15-11-17(14)9-12-8-16-18(10-12)13-4-2-1-3-5-13/h1-8,10-11H,9H2
InChIKeyBNKJHAYTYWCDND-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.48
Rot. Bonds3

About 3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one

3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one (PubChem CID 115696938) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
PubChem CID115696938
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H12N4O/c19-14-6-7-15-11-17(14)9-12-8-16-18(10-12)13-4-2-1-3-5-13/h1-8,10-11H,9H2
InChIKeyBNKJHAYTYWCDND-UHFFFAOYSA-N
XLogP1.48
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 66308350
5-bromo-6-chloro-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 114583577
6-chloro-5-iodo-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 114584007
5-(1,3,4-oxadiazol-2-yl)-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one
CID 167838278
3-(2-phenylethyl)pyrimidin-4-one
CID 68623942
2-[(1-phenylpyrazol-4-yl)methyl]pyrazol-3-amine
CID 16790422
3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one
CID 100669210
2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 119135361
5-[(1-phenylpyrazol-4-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 18138096
2-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylacetamide
CID 18152814
1-[1-[(1-phenylpyrazol-4-yl)methyl]pyrrol-2-yl]ethanone
CID 79107228
1-[(1-phenylpyrazol-4-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56902810

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one (CID 115696938) is 3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one is O=c1ccncn1Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one?
The InChIKey is BNKJHAYTYWCDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c19-14-6-7-15-11-17(14)9-12-8-16-18(10-12)13-4-2-1-3-5-13/h1-8,10-11H,9H2.
What are the key properties of 3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one?
3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one has a molecular weight of 252.28 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 115696938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).