3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid

C20H15FN4O3 — CID 146639477

IUPAC3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid
SMILESNc1nc2ccc(F)cc2cc1OCc1cc(C(=O)O)ccc1-n1cccn1
InChIInChI=1S/C20H15FN4O3/c21-15-3-4-16-13(9-15)10-18(19(22)24-16)28-11-14-8-12(20(26)27)2-5-17(14)25-7-1-6-23-25/h1-10H,11H2,(H2,22,24)(H,26,27)
InChIKeySSHRCOBPLIZYFL-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.42
Rot. Bonds5

About 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid

3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid (PubChem CID 146639477) has the molecular formula C20H15FN4O3 and a molecular weight of 378.36 g/mol. Its IUPAC name is 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid
PubChem CID146639477
Molecular FormulaC20H15FN4O3
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC Name3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid
SMILESNc1nc2ccc(F)cc2cc1OCc1cc(C(=O)O)ccc1-n1cccn1
InChIInChI=1S/C20H15FN4O3/c21-15-3-4-16-13(9-15)10-18(19(22)24-16)28-11-14-8-12(20(26)27)2-5-17(14)25-7-1-6-23-25/h1-10H,11H2,(H2,22,24)(H,26,27)
InChIKeySSHRCOBPLIZYFL-UHFFFAOYSA-N
XLogP3.42
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid?
The IUPAC name of 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid (CID 146639477) is 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid.
What is the SMILES notation for 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid?
The canonical SMILES for 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid is Nc1nc2ccc(F)cc2cc1OCc1cc(C(=O)O)ccc1-n1cccn1.
What is the InChIKey of 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid?
The InChIKey is SSHRCOBPLIZYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3/c21-15-3-4-16-13(9-15)10-18(19(22)24-16)28-11-14-8-12(20(26)27)2-5-17(14)25-7-1-6-23-25/h1-10H,11H2,(H2,22,24)(H,26,27).
What are the key properties of 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid?
3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid has a molecular weight of 378.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoic acid is sourced from PubChem (CID 146639477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).