2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one

C15H16N4O — CID 106714990

IUPAC2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
SMILESCc1cccc(CN2N=C(c3cnn(C)c3)CC2=O)c1
InChIInChI=1S/C15H16N4O/c1-11-4-3-5-12(6-11)9-19-15(20)7-14(17-19)13-8-16-18(2)10-13/h3-6,8,10H,7,9H2,1-2H3
InChIKeyVMFFCOXUMMGIRA-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.87
Rot. Bonds3

About 2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one

2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one (PubChem CID 106714990) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
PubChem CID106714990
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
SMILESCc1cccc(CN2N=C(c3cnn(C)c3)CC2=O)c1
InChIInChI=1S/C15H16N4O/c1-11-4-3-5-12(6-11)9-19-15(20)7-14(17-19)13-8-16-18(2)10-13/h3-6,8,10H,7,9H2,1-2H3
InChIKeyVMFFCOXUMMGIRA-UHFFFAOYSA-N
XLogP1.87
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714997
2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714994
2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714991
2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714974
5-(1-methylpyrazol-4-yl)-2-(4-methyl-2-pyridinyl)-4H-pyrazol-3-one
CID 106714976
1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde
CID 63275206
1-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103023672
2-cyclohexyl-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714969
2-cycloheptyl-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714970
2-(2-bromophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714963
2-(3-methylphenyl)-1-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]ethanone
CID 161153519
2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106715493

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The IUPAC name of 2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one (CID 106714990) is 2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one is Cc1cccc(CN2N=C(c3cnn(C)c3)CC2=O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The InChIKey is VMFFCOXUMMGIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-11-4-3-5-12(6-11)9-19-15(20)7-14(17-19)13-8-16-18(2)10-13/h3-6,8,10H,7,9H2,1-2H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one has a molecular weight of 268.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 106714990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).