N-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C14H11ClF3N3O3 — CID 1113745

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11ClF3N3O3/c1-7-12(15)13(14(16,17)18)20-21(7)5-11(22)19-8-2-3-9-10(4-8)24-6-23-9/h2-4H,5-6H2,1H3,(H,19,22)
InChIKeyWMXRHEIUCMMKKI-UHFFFAOYSA-N
MW361.71 g/mol
LogP3.23
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 1113745) has the molecular formula C14H11ClF3N3O3 and a molecular weight of 361.71 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID1113745
Molecular FormulaC14H11ClF3N3O3
Molecular Weight361.71 g/mol
Exact Mass361.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11ClF3N3O3/c1-7-12(15)13(14(16,17)18)20-21(7)5-11(22)19-8-2-3-9-10(4-8)24-6-23-9/h2-4H,5-6H2,1H3,(H,19,22)
InChIKeyWMXRHEIUCMMKKI-UHFFFAOYSA-N
XLogP3.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.71
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 1101540
N-Benzo[1,3]dioxol-5-yl-2-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetamide
CID 648823
N-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide
CID 24790928
N-(2H-1,3-Benzodioxol-5-YL)-3-(3,5-dimethyl-1H-pyrazol-1-YL)butanamide
CID 24792833
N-(1,3-benzodioxol-5-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 711707
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetamide
CID 5301172
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749101
1-(1,3-Benzodioxol-5-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]urea
CID 970527
N-(3,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 1129709
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 813472
N-1,3-benzodioxol-5-yl-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanamide
CID 2981348
N-(1,3-benzodioxol-5-yl)-4-chloro-1-methyl-1H-pyrazole-5-carboxamide
CID 6470895

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 1113745) is N-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is WMXRHEIUCMMKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O3/c1-7-12(15)13(14(16,17)18)20-21(7)5-11(22)19-8-2-3-9-10(4-8)24-6-23-9/h2-4H,5-6H2,1H3,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 361.71 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 1113745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).