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

C24H17ClFN3O3 — CID 4587876

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2F)nn1-c1ccccc1Cl
InChIInChI=1S/C24H17ClFN3O3/c25-17-6-2-4-8-20(17)29-21(12-19(28-29)16-5-1-3-7-18(16)26)24(30)27-13-15-9-10-22-23(11-15)32-14-31-22/h1-12H,13-14H2,(H,27,30)
InChIKeyAQZVXQVGCOZLPG-UHFFFAOYSA-N
MW449.87 g/mol
LogP4.99
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide (PubChem CID 4587876) 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-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide
PubChem CID4587876
Molecular FormulaC24H17ClFN3O3
Molecular Weight449.87 g/mol
Exact Mass449.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2F)nn1-c1ccccc1Cl
InChIInChI=1S/C24H17ClFN3O3/c25-17-6-2-4-8-20(17)29-21(12-19(28-29)16-5-1-3-7-18(16)26)24(30)27-13-15-9-10-22-23(11-15)32-14-31-22/h1-12H,13-14H2,(H,27,30)
InChIKeyAQZVXQVGCOZLPG-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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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide
CID 42754707
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4006341
1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 24503215
N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 5041380
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 3958289
1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 42758626
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 36675806
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 42754928
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370568
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide (CID 4587876) is N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2F)nn1-c1ccccc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide?
The InChIKey is AQZVXQVGCOZLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O3/c25-17-6-2-4-8-20(17)29-21(12-19(28-29)16-5-1-3-7-18(16)26)24(30)27-13-15-9-10-22-23(11-15)32-14-31-22/h1-12H,13-14H2,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-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-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4587876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).