1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid

C16H20FN3O3 — CID 66611798

IUPAC1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid
SMILESCCOc1cn(-c2ccc(F)cc2CCN(C)C)nc1C(=O)O
InChIInChI=1S/C16H20FN3O3/c1-4-23-14-10-20(18-15(14)16(21)22)13-6-5-12(17)9-11(13)7-8-19(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,21,22)
InChIKeyUHVIDYCHVBDYCW-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.21
Rot. Bonds7

About 1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid

1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid (PubChem CID 66611798) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid
PubChem CID66611798
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid
SMILESCCOc1cn(-c2ccc(F)cc2CCN(C)C)nc1C(=O)O
InChIInChI=1S/C16H20FN3O3/c1-4-23-14-10-20(18-15(14)16(21)22)13-6-5-12(17)9-11(13)7-8-19(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,21,22)
InChIKeyUHVIDYCHVBDYCW-UHFFFAOYSA-N
XLogP2.21
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid (CID 66611798) is 1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid is CCOc1cn(-c2ccc(F)cc2CCN(C)C)nc1C(=O)O.
What is the InChIKey of 1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid?
The InChIKey is UHVIDYCHVBDYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-4-23-14-10-20(18-15(14)16(21)22)13-6-5-12(17)9-11(13)7-8-19(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,21,22).
What are the key properties of 1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid?
1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid has a molecular weight of 321.35 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid is sourced from PubChem (CID 66611798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).