1-N-(1,3-benzodioxol-5-yl)-3-N-(2-chloro-4-fluorophenyl)pyrazole-1,3-dicarboxamide

C18H12ClFN4O4 — CID 122183860

IUPAC1-N-(1,3-benzodioxol-5-yl)-3-N-(2-chloro-4-fluorophenyl)pyrazole-1,3-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)c1ccn(C(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H12ClFN4O4/c19-12-7-10(20)1-3-13(12)22-17(25)14-5-6-24(23-14)18(26)21-11-2-4-15-16(8-11)28-9-27-15/h1-8H,9H2,(H,21,26)(H,22,25)
InChIKeyHWJKZTFJZDKDQK-UHFFFAOYSA-N
MW402.77 g/mol
LogP3.74
Rot. Bonds3

About 1-N-(1,3-benzodioxol-5-yl)-3-N-(2-chloro-4-fluorophenyl)pyrazole-1,3-dicarboxamide

1-N-(1,3-benzodioxol-5-yl)-3-N-(2-chloro-4-fluorophenyl)pyrazole-1,3-dicarboxamide (PubChem CID 122183860) has the molecular formula C18H12ClFN4O4 and a molecular weight of 402.77 g/mol. Its IUPAC name is 1-N-(1,3-benzodioxol-5-yl)-3-N-(2-chloro-4-fluorophenyl)pyrazole-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,3-benzodioxol-5-yl)-3-N-(2-chloro-4-fluorophenyl)pyrazole-1,3-dicarboxamide
PubChem CID122183860
Molecular FormulaC18H12ClFN4O4
Molecular Weight402.77 g/mol
Exact Mass402.05
IUPAC Name1-N-(1,3-benzodioxol-5-yl)-3-N-(2-chloro-4-fluorophenyl)pyrazole-1,3-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)c1ccn(C(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H12ClFN4O4/c19-12-7-10(20)1-3-13(12)22-17(25)14-5-6-24(23-14)18(26)21-11-2-4-15-16(8-11)28-9-27-15/h1-8H,9H2,(H,21,26)(H,22,25)
InChIKeyHWJKZTFJZDKDQK-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzodioxol-5-yl)-3-N-(2-chloro-4-fluorophenyl)pyrazole-1,3-dicarboxamide?
The IUPAC name of 1-N-(1,3-benzodioxol-5-yl)-3-N-(2-chloro-4-fluorophenyl)pyrazole-1,3-dicarboxamide (CID 122183860) is 1-N-(1,3-benzodioxol-5-yl)-3-N-(2-chloro-4-fluorophenyl)pyrazole-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(1,3-benzodioxol-5-yl)-3-N-(2-chloro-4-fluorophenyl)pyrazole-1,3-dicarboxamide?
The canonical SMILES for 1-N-(1,3-benzodioxol-5-yl)-3-N-(2-chloro-4-fluorophenyl)pyrazole-1,3-dicarboxamide is O=C(Nc1ccc(F)cc1Cl)c1ccn(C(=O)Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-N-(1,3-benzodioxol-5-yl)-3-N-(2-chloro-4-fluorophenyl)pyrazole-1,3-dicarboxamide?
The InChIKey is HWJKZTFJZDKDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O4/c19-12-7-10(20)1-3-13(12)22-17(25)14-5-6-24(23-14)18(26)21-11-2-4-15-16(8-11)28-9-27-15/h1-8H,9H2,(H,21,26)(H,22,25).
What are the key properties of 1-N-(1,3-benzodioxol-5-yl)-3-N-(2-chloro-4-fluorophenyl)pyrazole-1,3-dicarboxamide?
1-N-(1,3-benzodioxol-5-yl)-3-N-(2-chloro-4-fluorophenyl)pyrazole-1,3-dicarboxamide has a molecular weight of 402.77 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzodioxol-5-yl)-3-N-(2-chloro-4-fluorophenyl)pyrazole-1,3-dicarboxamide is sourced from PubChem (CID 122183860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).