methyl 3-naphthalen-2-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate

C24H22N2O6 — CID 46886525

IUPACmethyl 3-naphthalen-2-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate
SMILESCOC(=O)n1[nH]c(=O)c(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc2ccccc2c1
InChIInChI=1S/C24H22N2O6/c1-29-18-12-17(13-19(30-2)22(18)31-3)20-21(26(24(28)32-4)25-23(20)27)16-10-9-14-7-5-6-8-15(14)11-16/h5-13H,1-4H3,(H,25,27)
InChIKeyWGPYTFDGSOTFSS-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.30
Rot. Bonds5

About methyl 3-naphthalen-2-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate

methyl 3-naphthalen-2-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate (PubChem CID 46886525) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is methyl 3-naphthalen-2-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-naphthalen-2-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate
PubChem CID46886525
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Namemethyl 3-naphthalen-2-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate
SMILESCOC(=O)n1[nH]c(=O)c(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc2ccccc2c1
InChIInChI=1S/C24H22N2O6/c1-29-18-12-17(13-19(30-2)22(18)31-3)20-21(26(24(28)32-4)25-23(20)27)16-10-9-14-7-5-6-8-15(14)11-16/h5-13H,1-4H3,(H,25,27)
InChIKeyWGPYTFDGSOTFSS-UHFFFAOYSA-N
XLogP4.30
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 44335046
CID 44335046
CID 46865205
CID 46865205
CID 46865207
CID 46865207
CID 46865313
CID 46865313
CID 46886110
CID 46886110
CID 46886497
CID 46886497
CID 46886499
CID 46886499
CID 46184929
CID 46184929
CID 46886111
CID 46886111
CID 46886473
CID 46886473
CID 46886498
CID 46886498
CID 46185196
CID 46185196

Frequently Asked Questions

What is the IUPAC name of methyl 3-naphthalen-2-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate?
The IUPAC name of methyl 3-naphthalen-2-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate (CID 46886525) is methyl 3-naphthalen-2-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate.
What is the SMILES notation for methyl 3-naphthalen-2-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate?
The canonical SMILES for methyl 3-naphthalen-2-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate is COC(=O)n1[nH]c(=O)c(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc2ccccc2c1.
What is the InChIKey of methyl 3-naphthalen-2-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate?
The InChIKey is WGPYTFDGSOTFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-29-18-12-17(13-19(30-2)22(18)31-3)20-21(26(24(28)32-4)25-23(20)27)16-10-9-14-7-5-6-8-15(14)11-16/h5-13H,1-4H3,(H,25,27).
What are the key properties of methyl 3-naphthalen-2-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate?
methyl 3-naphthalen-2-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate has a molecular weight of 434.45 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-naphthalen-2-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate is sourced from PubChem (CID 46886525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).