N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide

C24H21N3O3S — CID 18226295

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C24H21N3O3S/c1-26(15-17-9-10-20-21(14-17)30-12-11-29-20)24(28)19-16-27(18-6-3-2-4-7-18)25-23(19)22-8-5-13-31-22/h2-10,13-14,16H,11-12,15H2,1H3
InChIKeyUHTSJSLFJXFWFV-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.64
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 18226295) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID18226295
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C24H21N3O3S/c1-26(15-17-9-10-20-21(14-17)30-12-11-29-20)24(28)19-16-27(18-6-3-2-4-7-18)25-23(19)22-8-5-13-31-22/h2-10,13-14,16H,11-12,15H2,1H3
InChIKeyUHTSJSLFJXFWFV-UHFFFAOYSA-N
XLogP4.64
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 55484093
N-ethyl-N,1-diphenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2308237
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,1,3-trimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 35701623
N-(3-methylbutyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2336057
N-[3-(dimethylamino)propyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2333924
3-(3,4-dimethoxyphenyl)-N-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 18114147
1-phenyl-N-[4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]butyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 4048100
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2,5-trimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 71902145
[(3S)-2-oxooxolan-3-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2579305
7-fluoro-N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]quinoxaline-5-carboxamide
CID 112844916
3-(2,5-dimethoxyphenyl)-N-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 38560790
N-methyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide
CID 112844915

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide (CID 18226295) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide is CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is UHTSJSLFJXFWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-26(15-17-9-10-20-21(14-17)30-12-11-29-20)24(28)19-16-27(18-6-3-2-4-7-18)25-23(19)22-8-5-13-31-22/h2-10,13-14,16H,11-12,15H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 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-ylmethyl)-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 18226295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).