ethyl 4-benzoyl-1-(3-methylphenyl)pyrazole-3-carboxylate

C20H18N2O3 — CID 706767

IUPACethyl 4-benzoyl-1-(3-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1ccccc1
InChIInChI=1S/C20H18N2O3/c1-3-25-20(24)18-17(19(23)15-9-5-4-6-10-15)13-22(21-18)16-11-7-8-14(2)12-16/h4-13H,3H2,1-2H3
InChIKeyXXDGWQUNCARASG-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.59
Rot. Bonds5

About ethyl 4-benzoyl-1-(3-methylphenyl)pyrazole-3-carboxylate

ethyl 4-benzoyl-1-(3-methylphenyl)pyrazole-3-carboxylate (PubChem CID 706767) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is ethyl 4-benzoyl-1-(3-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzoyl-1-(3-methylphenyl)pyrazole-3-carboxylate
PubChem CID706767
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Nameethyl 4-benzoyl-1-(3-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1ccccc1
InChIInChI=1S/C20H18N2O3/c1-3-25-20(24)18-17(19(23)15-9-5-4-6-10-15)13-22(21-18)16-11-7-8-14(2)12-16/h4-13H,3H2,1-2H3
InChIKeyXXDGWQUNCARASG-UHFFFAOYSA-N
XLogP3.59
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzoyl-1-(3-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-benzoyl-1-(3-methylphenyl)pyrazole-3-carboxylate (CID 706767) is ethyl 4-benzoyl-1-(3-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-benzoyl-1-(3-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-benzoyl-1-(3-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1ccccc1.
What is the InChIKey of ethyl 4-benzoyl-1-(3-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is XXDGWQUNCARASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-3-25-20(24)18-17(19(23)15-9-5-4-6-10-15)13-22(21-18)16-11-7-8-14(2)12-16/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 4-benzoyl-1-(3-methylphenyl)pyrazole-3-carboxylate?
ethyl 4-benzoyl-1-(3-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzoyl-1-(3-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 706767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).