1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole

C21H19FN3O4S- — CID 66782802

IUPAC1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole
SMILESO=C(O)Cn1ncc2c1CCCC2N(c1ccc(-c2ccc(F)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C21H20FN3O4S/c22-16-8-4-14(5-9-16)15-6-10-17(11-7-15)25(30(28)29)20-3-1-2-19-18(20)12-23-24(19)13-21(26)27/h4-12,20H,1-3,13H2,(H,26,27)(H,28,29)/p-1
InChIKeyOWQSJISFQFUSPJ-UHFFFAOYSA-M
MW428.47 g/mol
LogP3.45
Rot. Bonds6

About 1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole

1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole (PubChem CID 66782802) has the molecular formula C21H19FN3O4S- and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole
PubChem CID66782802
Molecular FormulaC21H19FN3O4S-
Molecular Weight428.47 g/mol
Exact Mass428.11
IUPAC Name1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole
SMILESO=C(O)Cn1ncc2c1CCCC2N(c1ccc(-c2ccc(F)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C21H20FN3O4S/c22-16-8-4-14(5-9-16)15-6-10-17(11-7-15)25(30(28)29)20-3-1-2-19-18(20)12-23-24(19)13-21(26)27/h4-12,20H,1-3,13H2,(H,26,27)(H,28,29)/p-1
InChIKeyOWQSJISFQFUSPJ-UHFFFAOYSA-M
XLogP3.45
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole?
The IUPAC name of 1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole (CID 66782802) is 1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole is O=C(O)Cn1ncc2c1CCCC2N(c1ccc(-c2ccc(F)cc2)cc1)S(=O)[O-].
What is the InChIKey of 1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole?
The InChIKey is OWQSJISFQFUSPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20FN3O4S/c22-16-8-4-14(5-9-16)15-6-10-17(11-7-15)25(30(28)29)20-3-1-2-19-18(20)12-23-24(19)13-21(26)27/h4-12,20H,1-3,13H2,(H,26,27)(H,28,29)/p-1.
What are the key properties of 1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole?
1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole has a molecular weight of 428.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 66782802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).