N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide

C24H17ClFN3O3 — CID 3938292

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C24H17ClFN3O3/c25-16-4-3-5-17(11-16)29-21(12-20(28-29)18-6-1-2-7-19(18)26)24(30)27-13-15-8-9-22-23(10-15)32-14-31-22/h1-12H,13-14H2,(H,27,30)
InChIKeyXINKMCRCOIBUOQ-UHFFFAOYSA-N
MW449.87 g/mol
LogP4.99
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide (PubChem CID 3938292) has the molecular formula C24H17ClFN3O3 and a molecular weight of 449.87 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide
PubChem CID3938292
Molecular FormulaC24H17ClFN3O3
Molecular Weight449.87 g/mol
Exact Mass449.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C24H17ClFN3O3/c25-16-4-3-5-17(11-16)29-21(12-20(28-29)18-6-1-2-7-19(18)26)24(30)27-13-15-8-9-22-23(10-15)32-14-31-22/h1-12H,13-14H2,(H,27,30)
InChIKeyXINKMCRCOIBUOQ-UHFFFAOYSA-N
XLogP4.99
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide (CID 3938292) is N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2F)nn1-c1cccc(Cl)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide?
The InChIKey is XINKMCRCOIBUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O3/c25-16-4-3-5-17(11-16)29-21(12-20(28-29)18-6-1-2-7-19(18)26)24(30)27-13-15-8-9-22-23(10-15)32-14-31-22/h1-12H,13-14H2,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide has a molecular weight of 449.87 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3938292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).