N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

C24H22N4O3 — CID 20915143

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)Nc3ccc4c(c3)OCCO4)c2-n2cccc2)cc1
InChIInChI=1S/C24H22N4O3/c1-16-5-8-19(9-6-16)28-24(27-11-3-4-12-27)22(17(2)26-28)23(29)25-18-7-10-20-21(15-18)31-14-13-30-20/h3-12,15H,13-14H2,1-2H3,(H,25,29)
InChIKeyXDVHBKRFPAQFTB-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.30
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 20915143) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID20915143
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)Nc3ccc4c(c3)OCCO4)c2-n2cccc2)cc1
InChIInChI=1S/C24H22N4O3/c1-16-5-8-19(9-6-16)28-24(27-11-3-4-12-27)22(17(2)26-28)23(29)25-18-7-10-20-21(15-18)31-14-13-30-20/h3-12,15H,13-14H2,1-2H3,(H,25,29)
InChIKeyXDVHBKRFPAQFTB-UHFFFAOYSA-N
XLogP4.30
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethylphenyl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915222
N-(3-fluorophenyl)-1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915450
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 20928208
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)tetrazole-5-carboxamide
CID 71791342
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915237
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrol-1-ylbenzamide
CID 27649854
N-(1,3-benzodioxol-5-yl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 2540316
N-(4-fluorophenyl)-3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892669
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 28934755
1-(4-fluorophenyl)-3-methyl-N-(3-methylsulfanylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915462
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892691

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 20915143) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is Cc1ccc(-n2nc(C)c(C(=O)Nc3ccc4c(c3)OCCO4)c2-n2cccc2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is XDVHBKRFPAQFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-16-5-8-19(9-6-16)28-24(27-11-3-4-12-27)22(17(2)26-28)23(29)25-18-7-10-20-21(15-18)31-14-13-30-20/h3-12,15H,13-14H2,1-2H3,(H,25,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 20915143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).