ethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate

C22H21F2N3O3 — CID 2405031

IUPACethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(F)cc1F
InChIInChI=1S/C22H21F2N3O3/c1-2-30-22(28)21-14-19(25-27(21)20-8-5-16(23)13-18(20)24)15-3-6-17(7-4-15)26-9-11-29-12-10-26/h3-8,13-14H,2,9-12H2,1H3
InChIKeyXUHGFQSXOLWNFW-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.83
Rot. Bonds5

About ethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate

ethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate (PubChem CID 2405031) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is ethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate
PubChem CID2405031
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Nameethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(F)cc1F
InChIInChI=1S/C22H21F2N3O3/c1-2-30-22(28)21-14-19(25-27(21)20-8-5-16(23)13-18(20)24)15-3-6-17(7-4-15)26-9-11-29-12-10-26/h3-8,13-14H,2,9-12H2,1H3
InChIKeyXUHGFQSXOLWNFW-UHFFFAOYSA-N
XLogP3.83
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Mfubinac
CID 58124744
Ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate
CID 2389332
Ethyl 1-(2-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2405912
2-[5-ethoxycarbonyl-3-(4-morpholin-4-ylphenyl)pyrazol-1-yl]benzoic Acid
CID 4386631
dimethyl 1,3-diphenyl-1H-pyrazole-4,5-dicarboxylate
CID 796636
Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 4166529
CID 395179
CID 395179
ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylate
CID 1234270
ethyl 4-benzoyl-1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylate
CID 1234273
[2-(Methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2427703

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate (CID 2405031) is ethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(F)cc1F.
What is the InChIKey of ethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate?
The InChIKey is XUHGFQSXOLWNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-2-30-22(28)21-14-19(25-27(21)20-8-5-16(23)13-18(20)24)15-3-6-17(7-4-15)26-9-11-29-12-10-26/h3-8,13-14H,2,9-12H2,1H3.
What are the key properties of ethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate?
ethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate has a molecular weight of 413.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 2405031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).