2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one

C21H25FN4O3 — CID 110188830

IUPAC2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one
SMILESCCN(CC)CCCn1c(=O)c2cc([N+](=O)[O-])ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C21H25FN4O3/c1-3-23(4-2)12-5-13-24-21(27)19-14-18(26(28)29)10-11-20(19)25(24)15-16-6-8-17(22)9-7-16/h6-11,14H,3-5,12-13,15H2,1-2H3
InChIKeySDZJGLIMJHIVOK-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.63
Rot. Bonds9

About 2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one

2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one (PubChem CID 110188830) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one.

Molecular Properties

Compound Name2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one
PubChem CID110188830
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one
SMILESCCN(CC)CCCn1c(=O)c2cc([N+](=O)[O-])ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C21H25FN4O3/c1-3-23(4-2)12-5-13-24-21(27)19-14-18(26(28)29)10-11-20(19)25(24)15-16-6-8-17(22)9-7-16/h6-11,14H,3-5,12-13,15H2,1-2H3
InChIKeySDZJGLIMJHIVOK-UHFFFAOYSA-N
XLogP3.63
TPSA73.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one?
The IUPAC name of 2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one (CID 110188830) is 2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one.
What is the SMILES notation for 2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one?
The canonical SMILES for 2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one is CCN(CC)CCCn1c(=O)c2cc([N+](=O)[O-])ccc2n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one?
The InChIKey is SDZJGLIMJHIVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-3-23(4-2)12-5-13-24-21(27)19-14-18(26(28)29)10-11-20(19)25(24)15-16-6-8-17(22)9-7-16/h6-11,14H,3-5,12-13,15H2,1-2H3.
What are the key properties of 2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one?
2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one has a molecular weight of 400.45 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one is sourced from PubChem (CID 110188830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).