1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide

C18H12ClFN4O3S — CID 122183861

IUPAC1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)c1ccn(C(=S)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H12ClFN4O3S/c19-12-7-10(20)1-3-13(12)22-17(25)14-5-6-24(23-14)18(28)21-11-2-4-15-16(8-11)27-9-26-15/h1-8H,9H2,(H,21,28)(H,22,25)
InChIKeyFZOXUWDFFRYEEU-UHFFFAOYSA-N
MW418.84 g/mol
LogP3.90
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide

1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 122183861) has the molecular formula C18H12ClFN4O3S and a molecular weight of 418.84 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide
PubChem CID122183861
Molecular FormulaC18H12ClFN4O3S
Molecular Weight418.84 g/mol
Exact Mass418.03
IUPAC Name1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)c1ccn(C(=S)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H12ClFN4O3S/c19-12-7-10(20)1-3-13(12)22-17(25)14-5-6-24(23-14)18(28)21-11-2-4-15-16(8-11)27-9-26-15/h1-8H,9H2,(H,21,28)(H,22,25)
InChIKeyFZOXUWDFFRYEEU-UHFFFAOYSA-N
XLogP3.90
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide (CID 122183861) is 1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide is O=C(Nc1ccc(F)cc1Cl)c1ccn(C(=S)Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is FZOXUWDFFRYEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O3S/c19-12-7-10(20)1-3-13(12)22-17(25)14-5-6-24(23-14)18(28)21-11-2-4-15-16(8-11)27-9-26-15/h1-8H,9H2,(H,21,28)(H,22,25).
What are the key properties of 1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide?
1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 418.84 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 122183861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).