N'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide

C18H12ClFN4O4 — CID 9020846

IUPACN'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide
SMILESO=C(NNC(=O)c1cncn1-c1ccc(F)cc1)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C18H12ClFN4O4/c19-13-5-10(6-15-16(13)28-9-27-15)17(25)22-23-18(26)14-7-21-8-24(14)12-3-1-11(20)2-4-12/h1-8H,9H2,(H,22,25)(H,23,26)
InChIKeyIVUIUCLWLBQAQO-UHFFFAOYSA-N
MW402.77 g/mol
LogP2.47
Rot. Bonds3

About N'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide

N'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide (PubChem CID 9020846) has the molecular formula C18H12ClFN4O4 and a molecular weight of 402.77 g/mol. Its IUPAC name is N'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide
PubChem CID9020846
Molecular FormulaC18H12ClFN4O4
Molecular Weight402.77 g/mol
Exact Mass402.05
IUPAC NameN'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide
SMILESO=C(NNC(=O)c1cncn1-c1ccc(F)cc1)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C18H12ClFN4O4/c19-13-5-10(6-15-16(13)28-9-27-15)17(25)22-23-18(26)14-7-21-8-24(14)12-3-1-11(20)2-4-12/h1-8H,9H2,(H,22,25)(H,23,26)
InChIKeyIVUIUCLWLBQAQO-UHFFFAOYSA-N
XLogP2.47
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.77
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide?
The IUPAC name of N'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide (CID 9020846) is N'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide.
What is the SMILES notation for N'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide?
The canonical SMILES for N'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide is O=C(NNC(=O)c1cncn1-c1ccc(F)cc1)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of N'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide?
The InChIKey is IVUIUCLWLBQAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O4/c19-13-5-10(6-15-16(13)28-9-27-15)17(25)22-23-18(26)14-7-21-8-24(14)12-3-1-11(20)2-4-12/h1-8H,9H2,(H,22,25)(H,23,26).
What are the key properties of N'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide?
N'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide has a molecular weight of 402.77 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide is sourced from PubChem (CID 9020846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).