4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C20H20N4O3 — CID 2912606

IUPAC4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1ccc2ccccc2c1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C20H20N4O3/c1-10-15(19(25)23-21-10)18(16-11(2)22-24-20(16)26)17-13-7-5-4-6-12(13)8-9-14(17)27-3/h4-9,18H,1-3H3,(H2,21,23,25)(H2,22,24,26)
InChIKeyFVVUBCDNUOBUHC-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.68
Rot. Bonds4

About 4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 2912606) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID2912606
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1ccc2ccccc2c1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C20H20N4O3/c1-10-15(19(25)23-21-10)18(16-11(2)22-24-20(16)26)17-13-7-5-4-6-12(13)8-9-14(17)27-3/h4-9,18H,1-3H3,(H2,21,23,25)(H2,22,24,26)
InChIKeyFVVUBCDNUOBUHC-UHFFFAOYSA-N
XLogP2.68
TPSA106.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 2912606) is 4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is COc1ccc2ccccc2c1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is FVVUBCDNUOBUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-10-15(19(25)23-21-10)18(16-11(2)22-24-20(16)26)17-13-7-5-4-6-12(13)8-9-14(17)27-3/h4-9,18H,1-3H3,(H2,21,23,25)(H2,22,24,26).
What are the key properties of 4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 364.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2912606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).