ethyl 5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

C20H20N2O4 — CID 2894624

IUPACethyl 5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccc(OC)cc1
InChIInChI=1S/C20H20N2O4/c1-3-26-20(24)18-16(13-9-11-15(25-2)12-10-13)17(21-22-18)19(23)14-7-5-4-6-8-14/h4-12,16-17,21H,3H2,1-2H3
InChIKeyKZBULHORPYLMSU-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.55
Rot. Bonds6

About ethyl 5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

ethyl 5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 2894624) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID2894624
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Nameethyl 5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccc(OC)cc1
InChIInChI=1S/C20H20N2O4/c1-3-26-20(24)18-16(13-9-11-15(25-2)12-10-13)17(21-22-18)19(23)14-7-5-4-6-8-14/h4-12,16-17,21H,3H2,1-2H3
InChIKeyKZBULHORPYLMSU-UHFFFAOYSA-N
XLogP2.55
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 2894624) is ethyl 5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is CCOC(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is KZBULHORPYLMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-26-20(24)18-16(13-9-11-15(25-2)12-10-13)17(21-22-18)19(23)14-7-5-4-6-8-14/h4-12,16-17,21H,3H2,1-2H3.
What are the key properties of ethyl 5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
ethyl 5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 2894624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).