N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

C22H17FN4O3S — CID 60592478

IUPACN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C22H17FN4O3S/c1-12-20(13(2)27(26-12)16-6-4-15(23)5-7-16)21(28)25-22-24-17(10-31-22)14-3-8-18-19(9-14)30-11-29-18/h3-10H,11H2,1-2H3,(H,24,25,28)
InChIKeyVBMZFQZEXRWJOW-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.73
Rot. Bonds4

About N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 60592478) has the molecular formula C22H17FN4O3S and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID60592478
Molecular FormulaC22H17FN4O3S
Molecular Weight436.47 g/mol
Exact Mass436.10
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C22H17FN4O3S/c1-12-20(13(2)27(26-12)16-6-4-15(23)5-7-16)21(28)25-22-24-17(10-31-22)14-3-8-18-19(9-14)30-11-29-18/h3-10H,11H2,1-2H3,(H,24,25,28)
InChIKeyVBMZFQZEXRWJOW-UHFFFAOYSA-N
XLogP4.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 861896
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 8504539
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7254792
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide
CID 18127706
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide
CID 24569753
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide
CID 7266948
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 55699318
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 2332756
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 2329444
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24595714
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 18198225
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 18283277

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (CID 60592478) is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is VBMZFQZEXRWJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3S/c1-12-20(13(2)27(26-12)16-6-4-15(23)5-7-16)21(28)25-22-24-17(10-31-22)14-3-8-18-19(9-14)30-11-29-18/h3-10H,11H2,1-2H3,(H,24,25,28).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 60592478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).