methyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate

C20H22N2O3 — CID 166227012

IUPACmethyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C)c1/C=C1\CCc2c(C)ccc(C)c2C1=O
InChIInChI=1S/C20H22N2O3/c1-11-6-7-12(2)17-15(11)9-8-14(19(17)23)10-16-13(3)22(4)21-18(16)20(24)25-5/h6-7,10H,8-9H2,1-5H3/b14-10+
InChIKeyKFQRWNSUNVOVSU-GXDHUFHOSA-N
MW338.41 g/mol
LogP3.34
Rot. Bonds2

About methyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate

methyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate (PubChem CID 166227012) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate
PubChem CID166227012
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C)c1/C=C1\CCc2c(C)ccc(C)c2C1=O
InChIInChI=1S/C20H22N2O3/c1-11-6-7-12(2)17-15(11)9-8-14(19(17)23)10-16-13(3)22(4)21-18(16)20(24)25-5/h6-7,10H,8-9H2,1-5H3/b14-10+
InChIKeyKFQRWNSUNVOVSU-GXDHUFHOSA-N
XLogP3.34
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate (CID 166227012) is methyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate is COC(=O)c1nn(C)c(C)c1/C=C1\CCc2c(C)ccc(C)c2C1=O.
What is the InChIKey of methyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate?
The InChIKey is KFQRWNSUNVOVSU-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-11-6-7-12(2)17-15(11)9-8-14(19(17)23)10-16-13(3)22(4)21-18(16)20(24)25-5/h6-7,10H,8-9H2,1-5H3/b14-10+.
What are the key properties of methyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate?
methyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(5,8-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 166227012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).