methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate

C20H20N2O3 — CID 145427559

IUPACmethyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccc(OC)cc2)n(Cc2ccccc2)n1
InChIInChI=1S/C20H20N2O3/c1-24-18-10-8-15(9-11-18)12-17-13-19(20(23)25-2)21-22(17)14-16-6-4-3-5-7-16/h3-11,13H,12,14H2,1-2H3
InChIKeyPPNUBURWYDJZOL-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.32
Rot. Bonds6

About methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate

methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate (PubChem CID 145427559) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
PubChem CID145427559
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccc(OC)cc2)n(Cc2ccccc2)n1
InChIInChI=1S/C20H20N2O3/c1-24-18-10-8-15(9-11-18)12-17-13-19(20(23)25-2)21-22(17)14-16-6-4-3-5-7-16/h3-11,13H,12,14H2,1-2H3
InChIKeyPPNUBURWYDJZOL-UHFFFAOYSA-N
XLogP3.32
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
1-benzyl-N-[(4-methoxyphenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 2635698
methyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide
CID 162220006
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 17052773
dimethyl (6R,12S)-3,9-dibenzyl-1,7-bis(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-5,11-dicarboxylate
CID 10876346
N-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide
CID 20729576
methyl 6-chloro-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylate
CID 171648200
N-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 5300709
1-benzyl-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 90682255
acetic acid;1-[(4-methoxyphenyl)methyl]-5-(methylaminomethyl)pyrazole-3-sulfonamide
CID 175014218
methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate
CID 141254418
methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate
CID 167348254

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate (CID 145427559) is methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate is COC(=O)c1cc(Cc2ccc(OC)cc2)n(Cc2ccccc2)n1.
What is the InChIKey of methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is PPNUBURWYDJZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-24-18-10-8-15(9-11-18)12-17-13-19(20(23)25-2)21-22(17)14-16-6-4-3-5-7-16/h3-11,13H,12,14H2,1-2H3.
What are the key properties of methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate?
methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 145427559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).