5-methyl-2-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-4H-pyrazol-3-one

C14H14N2O2 — CID 51036780

IUPAC5-methyl-2-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc3c(c2)CCCC3=O)C(=O)C1
InChIInChI=1S/C14H14N2O2/c1-9-7-14(18)16(15-9)11-5-6-12-10(8-11)3-2-4-13(12)17/h5-6,8H,2-4,7H2,1H3
InChIKeyCTJROPXNAGGNLD-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.32
Rot. Bonds1

About 5-methyl-2-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-4H-pyrazol-3-one

5-methyl-2-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-4H-pyrazol-3-one (PubChem CID 51036780) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 5-methyl-2-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-4H-pyrazol-3-one
PubChem CID51036780
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name5-methyl-2-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc3c(c2)CCCC3=O)C(=O)C1
InChIInChI=1S/C14H14N2O2/c1-9-7-14(18)16(15-9)11-5-6-12-10(8-11)3-2-4-13(12)17/h5-6,8H,2-4,7H2,1H3
InChIKeyCTJROPXNAGGNLD-UHFFFAOYSA-N
XLogP2.32
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-5-methyl-4H-pyrazol-3-one
CID 1201017
5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one
CID 10214499
2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride
CID 74892069
6-(propan-2-ylamino)-3,4-dihydro-2H-naphthalen-1-one
CID 83819619
6-morpholin-4-yl-3,4-dihydro-2H-naphthalen-1-one
CID 13179501
N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]acetamide
CID 820347
2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one
CID 68740039
6-acetyl-3,4-dihydro-2H-naphthalen-1-one
CID 54156435
2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one
CID 141241701
2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one
CID 82506511
4-(bromomethyl)-1-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)pyrrolidin-2-one
CID 168505492
2-hydroxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 11959102

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-4H-pyrazol-3-one (CID 51036780) is 5-methyl-2-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-4H-pyrazol-3-one is CC1=NN(c2ccc3c(c2)CCCC3=O)C(=O)C1.
What is the InChIKey of 5-methyl-2-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-4H-pyrazol-3-one?
The InChIKey is CTJROPXNAGGNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-9-7-14(18)16(15-9)11-5-6-12-10(8-11)3-2-4-13(12)17/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 5-methyl-2-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-4H-pyrazol-3-one?
5-methyl-2-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-4H-pyrazol-3-one has a molecular weight of 242.28 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 51036780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).