ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate

C21H20N2O4 — CID 66668814

IUPACethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OC)cc2)nc1C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O4/c1-3-27-21(25)18-14-23(13-15-9-11-17(26-2)12-10-15)22-19(18)20(24)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3
InChIKeyRIGMARUDMFFUIX-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.35
Rot. Bonds7

About ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate

ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 66668814) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
PubChem CID66668814
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OC)cc2)nc1C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O4/c1-3-27-21(25)18-14-23(13-15-9-11-17(26-2)12-10-15)22-19(18)20(24)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3
InChIKeyRIGMARUDMFFUIX-UHFFFAOYSA-N
XLogP3.35
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate (CID 66668814) is ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(OC)cc2)nc1C(=O)c1ccccc1.
What is the InChIKey of ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is RIGMARUDMFFUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-27-21(25)18-14-23(13-15-9-11-17(26-2)12-10-15)22-19(18)20(24)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3.
What are the key properties of ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate?
ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 66668814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).