3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate

C21H16FN4O3- — CID 166016201

IUPAC3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(C(=O)[O-])ccc1-n1cccn1
InChIInChI=1S/C21H17FN4O3/c1-12(29-19-11-14-9-15(22)4-5-17(14)25-20(19)23)16-10-13(21(27)28)3-6-18(16)26-8-2-7-24-26/h2-12H,1H3,(H2,23,25)(H,27,28)/p-1/t12-/m0/s1
InChIKeyRLHSJBBNQJKXEP-LBPRGKRZSA-M
MW391.38 g/mol
LogP2.65
Rot. Bonds5

About 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate

3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate (PubChem CID 166016201) has the molecular formula C21H16FN4O3- and a molecular weight of 391.38 g/mol. Its IUPAC name is 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Name3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate
PubChem CID166016201
Molecular FormulaC21H16FN4O3-
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(C(=O)[O-])ccc1-n1cccn1
InChIInChI=1S/C21H17FN4O3/c1-12(29-19-11-14-9-15(22)4-5-17(14)25-20(19)23)16-10-13(21(27)28)3-6-18(16)26-8-2-7-24-26/h2-12H,1H3,(H2,23,25)(H,27,28)/p-1/t12-/m0/s1
InChIKeyRLHSJBBNQJKXEP-LBPRGKRZSA-M
XLogP2.65
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate?
The IUPAC name of 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate (CID 166016201) is 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate.
What is the SMILES notation for 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate?
The canonical SMILES for 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate is C[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(C(=O)[O-])ccc1-n1cccn1.
What is the InChIKey of 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate?
The InChIKey is RLHSJBBNQJKXEP-LBPRGKRZSA-M. The full InChI is InChI=1S/C21H17FN4O3/c1-12(29-19-11-14-9-15(22)4-5-17(14)25-20(19)23)16-10-13(21(27)28)3-6-18(16)26-8-2-7-24-26/h2-12H,1H3,(H2,23,25)(H,27,28)/p-1/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate?
3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate has a molecular weight of 391.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 166016201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).