ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate

C20H23N3O4 — CID 58610218

IUPACethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C#N)cc2)nn1CCOC1CCCCO1
InChIInChI=1S/C20H23N3O4/c1-2-25-20(24)18-13-17(16-8-6-15(14-21)7-9-16)22-23(18)10-12-27-19-5-3-4-11-26-19/h6-9,13,19H,2-5,10-12H2,1H3
InChIKeyDHCASTKVSMYSPZ-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.14
Rot. Bonds7

About ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate

ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate (PubChem CID 58610218) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate
PubChem CID58610218
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Nameethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C#N)cc2)nn1CCOC1CCCCO1
InChIInChI=1S/C20H23N3O4/c1-2-25-20(24)18-13-17(16-8-6-15(14-21)7-9-16)22-23(18)10-12-27-19-5-3-4-11-26-19/h6-9,13,19H,2-5,10-12H2,1H3
InChIKeyDHCASTKVSMYSPZ-UHFFFAOYSA-N
XLogP3.14
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate
CID 59984579
ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate
CID 166889045
1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 59984584
3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile
CID 71211537
tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 67358584
6-(2-fluorophenyl)-2-[2-[(2S)-oxan-2-yl]oxyethyl]pyridazin-3-one
CID 99842273
ethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate
CID 23630801
5-tert-butyl-1-[2-(oxan-2-yloxy)ethyl]triazol-4-amine
CID 79547917
4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile
CID 166449331
4-[(E)-3-(oxan-2-yloxy)prop-1-enyl]benzonitrile
CID 11356947
1-[2-[(2R)-oxan-2-yl]oxyethyl]imidazole-4,5-dicarbonitrile
CID 99838739
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate (CID 58610218) is ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(C#N)cc2)nn1CCOC1CCCCO1.
What is the InChIKey of ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate?
The InChIKey is DHCASTKVSMYSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-2-25-20(24)18-13-17(16-8-6-15(14-21)7-9-16)22-23(18)10-12-27-19-5-3-4-11-26-19/h6-9,13,19H,2-5,10-12H2,1H3.
What are the key properties of ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate?
ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate is sourced from PubChem (CID 58610218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).