1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H17ClF3N3O3 — CID 42924981

IUPAC1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(CC1COc2ccccc2O1)C(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C21H17ClF3N3O3/c1-27(11-15-12-30-17-4-2-3-5-18(17)31-15)20(29)16-10-26-28(19(16)21(23,24)25)14-8-6-13(22)7-9-14/h2-10,15H,11-12H2,1H3
InChIKeyMQXRGLFBOJOUPV-UHFFFAOYSA-N
MW451.83 g/mol
LogP4.46
Rot. Bonds4

About 1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 42924981) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID42924981
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC Name1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(CC1COc2ccccc2O1)C(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C21H17ClF3N3O3/c1-27(11-15-12-30-17-4-2-3-5-18(17)31-15)20(29)16-10-26-28(19(16)21(23,24)25)14-8-6-13(22)7-9-14/h2-10,15H,11-12H2,1H3
InChIKeyMQXRGLFBOJOUPV-UHFFFAOYSA-N
XLogP4.46
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.83
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(6-methoxypyridazin-3-yl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 42944074
2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide
CID 93239747
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-[(4-chlorophenyl)methyl]-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813931
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-difluoro-N-methylbenzamide
CID 51144824
6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide
CID 31984219
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
CID 51873110
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide
CID 55597940
3-[2-(4-chlorophenyl)-2-methylpropyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 55912204
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylfuran-2-carboxamide
CID 31984678
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,4-trimethylbenzamide
CID 51144829

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 42924981) is 1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is CN(CC1COc2ccccc2O1)C(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MQXRGLFBOJOUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c1-27(11-15-12-30-17-4-2-3-5-18(17)31-15)20(29)16-10-26-28(19(16)21(23,24)25)14-8-6-13(22)7-9-14/h2-10,15H,11-12H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 451.83 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 42924981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).