3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide

C21H17ClF3N3O3 — CID 135331475

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1-c1cccc(C(=O)N(C)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H17ClF3N3O3/c1-12-18(22)19(21(23,24)25)26-28(12)15-5-3-4-13(10-15)20(29)27(2)14-6-7-16-17(11-14)31-9-8-30-16/h3-7,10-11H,8-9H2,1-2H3
InChIKeyNFKXXQRIAPRTGA-UHFFFAOYSA-N
MW451.83 g/mol
LogP4.90
Rot. Bonds3

About 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide (PubChem CID 135331475) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide
PubChem CID135331475
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1-c1cccc(C(=O)N(C)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H17ClF3N3O3/c1-12-18(22)19(21(23,24)25)26-28(12)15-5-3-4-13(10-15)20(29)27(2)14-6-7-16-17(11-14)31-9-8-30-16/h3-7,10-11H,8-9H2,1-2H3
InChIKeyNFKXXQRIAPRTGA-UHFFFAOYSA-N
XLogP4.90
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.83
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide (CID 135331475) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide is Cc1c(Cl)c(C(F)(F)F)nn1-c1cccc(C(=O)N(C)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide?
The InChIKey is NFKXXQRIAPRTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c1-12-18(22)19(21(23,24)25)26-28(12)15-5-3-4-13(10-15)20(29)27(2)14-6-7-16-17(11-14)31-9-8-30-16/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide has a molecular weight of 451.83 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylbenzamide is sourced from PubChem (CID 135331475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).