[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate

C22H20FN3O3 — CID 78876718

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate
SMILESO=C(COC(=O)c1ccn(-c2ccccc2F)n1)NC1CCCc2ccccc21
InChIInChI=1S/C22H20FN3O3/c23-17-9-3-4-11-20(17)26-13-12-19(25-26)22(28)29-14-21(27)24-18-10-5-7-15-6-1-2-8-16(15)18/h1-4,6,8-9,11-13,18H,5,7,10,14H2,(H,24,27)
InChIKeyAGXIDCRZWBXYKR-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.36
Rot. Bonds5

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 78876718) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate
PubChem CID78876718
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate
SMILESO=C(COC(=O)c1ccn(-c2ccccc2F)n1)NC1CCCc2ccccc21
InChIInChI=1S/C22H20FN3O3/c23-17-9-3-4-11-20(17)26-13-12-19(25-26)22(28)29-14-21(27)24-18-10-5-7-15-6-1-2-8-16(15)18/h1-4,6,8-9,11-13,18H,5,7,10,14H2,(H,24,27)
InChIKeyAGXIDCRZWBXYKR-UHFFFAOYSA-N
XLogP3.36
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate
CID 6599915
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2-fluorophenyl)acetate
CID 2544531
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2-fluorophenyl)acetate
CID 2544534
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3,4,5-trihydroxybenzoate
CID 2424708
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate
CID 55386101
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
2-(2-fluorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2406192
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736604
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-ethylbenzoate
CID 2606918
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] naphthalene-2-carboxylate
CID 16521508
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 4799774

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate (CID 78876718) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate is O=C(COC(=O)c1ccn(-c2ccccc2F)n1)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is AGXIDCRZWBXYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-17-9-3-4-11-20(17)26-13-12-19(25-26)22(28)29-14-21(27)24-18-10-5-7-15-6-1-2-8-16(15)18/h1-4,6,8-9,11-13,18H,5,7,10,14H2,(H,24,27).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(2-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 78876718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).