methyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate

C28H28N2O4 — CID 19587299

IUPACmethyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate
SMILESCCc1c(-c2ccc(OC)cc2)nn(Cc2cccc(C(=O)OC)c2)c1-c1ccc(OC)cc1
InChIInChI=1S/C28H28N2O4/c1-5-25-26(20-9-13-23(32-2)14-10-20)29-30(27(25)21-11-15-24(33-3)16-12-21)18-19-7-6-8-22(17-19)28(31)34-4/h6-17H,5,18H2,1-4H3
InChIKeyMGYFZLGYRZUORY-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.63
Rot. Bonds8

About methyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate

methyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate (PubChem CID 19587299) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate
PubChem CID19587299
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Namemethyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate
SMILESCCc1c(-c2ccc(OC)cc2)nn(Cc2cccc(C(=O)OC)c2)c1-c1ccc(OC)cc1
InChIInChI=1S/C28H28N2O4/c1-5-25-26(20-9-13-23(32-2)14-10-20)29-30(27(25)21-11-15-24(33-3)16-12-21)18-19-7-6-8-22(17-19)28(31)34-4/h6-17H,5,18H2,1-4H3
InChIKeyMGYFZLGYRZUORY-UHFFFAOYSA-N
XLogP5.63
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

4-ethyl-3,5-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazole
CID 19586315
1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole
CID 19586324
methyl 3-[[5-methoxy-2-(3-methoxyphenyl)indol-1-yl]methyl]benzoate
CID 67685081
ethyl 2-[4-ethyl-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate
CID 19587517
4-ethyl-3,5-bis(4-methoxyphenyl)-1-phenylpyrazole
CID 19586817
methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7813079
methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate
CID 19619706
methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
CID 1266769
methyl 3-[(5-methoxy-2-propan-2-ylindol-1-yl)methyl]benzoate
CID 67684489
3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole
CID 17025034
methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate
CID 90332934
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524002

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate (CID 19587299) is methyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate is CCc1c(-c2ccc(OC)cc2)nn(Cc2cccc(C(=O)OC)c2)c1-c1ccc(OC)cc1.
What is the InChIKey of methyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate?
The InChIKey is MGYFZLGYRZUORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-5-25-26(20-9-13-23(32-2)14-10-20)29-30(27(25)21-11-15-24(33-3)16-12-21)18-19-7-6-8-22(17-19)28(31)34-4/h6-17H,5,18H2,1-4H3.
What are the key properties of methyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate?
methyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate has a molecular weight of 456.54 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19587299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).