1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide

C22H23N3O3 — CID 26313603

IUPAC1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23N3O3/c1-15-21(16(2)25(24-15)14-17-7-4-3-5-8-17)22(26)23-18-9-10-19-20(13-18)28-12-6-11-27-19/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,23,26)
InChIKeyGFYSDBDSXALXPA-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.96
Rot. Bonds4

About 1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide

1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 26313603) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID26313603
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23N3O3/c1-15-21(16(2)25(24-15)14-17-7-4-3-5-8-17)22(26)23-18-9-10-19-20(13-18)28-12-6-11-27-19/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,23,26)
InChIKeyGFYSDBDSXALXPA-UHFFFAOYSA-N
XLogP3.96
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-benzyl-3,5-dimethylpyrazole-4-carboxamide
CID 9036918
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616698
1-benzyl-3,5-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide
CID 84938380
1-benzyl-3,5-dimethyl-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrazole-4-carboxamide
CID 55617228
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4828798
1-benzyl-N-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9042189
1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide
CID 9179547
1-benzyl-N-(3-cyanophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9269723
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9270355
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 24516121
1-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9207961
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 8900193

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide (CID 26313603) is 1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is GFYSDBDSXALXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-21(16(2)25(24-15)14-17-7-4-3-5-8-17)22(26)23-18-9-10-19-20(13-18)28-12-6-11-27-19/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,23,26).
What are the key properties of 1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide?
1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 26313603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).