N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide

C23H20F3N3O3 — CID 135330908

IUPACN-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
SMILESCc1c(C2CC2)c(C(F)(F)F)nn1-c1cccc(C(=O)N(C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H20F3N3O3/c1-13-20(14-6-7-14)21(23(24,25)26)27-29(13)17-5-3-4-15(10-17)22(30)28(2)16-8-9-18-19(11-16)32-12-31-18/h3-5,8-11,14H,6-7,12H2,1-2H3
InChIKeyNYQUZZRLJAHQLL-UHFFFAOYSA-N
MW443.43 g/mol
LogP5.08
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide

N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide (PubChem CID 135330908) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
PubChem CID135330908
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
SMILESCc1c(C2CC2)c(C(F)(F)F)nn1-c1cccc(C(=O)N(C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H20F3N3O3/c1-13-20(14-6-7-14)21(23(24,25)26)27-29(13)17-5-3-4-15(10-17)22(30)28(2)16-8-9-18-19(11-16)32-12-31-18/h3-5,8-11,14H,6-7,12H2,1-2H3
InChIKeyNYQUZZRLJAHQLL-UHFFFAOYSA-N
XLogP5.08
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-[11-(2,2-dimethylpropanoyl)-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]-N-methylbenzamide
CID 153306424
N-(1,3-benzodioxol-5-yl)-N-methyl-3-[5-methyl-6-oxo-3-(trifluoromethyl)-4,7-dihydropyrazolo[4,3-c]pyridin-1-yl]benzamide
CID 155051086
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 135330853
N-(1,3-benzodioxol-5-yl)-N-methyl-3-[5-(methylaminomethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]benzamide
CID 155061587
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid
CID 142429076
methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate
CID 153306406
N-(1,3-benzodioxol-5-yl)-N-methyl-3-[3-(trifluoromethyl)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]benzamide
CID 142428743
N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 142428953
ethyl 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 142428926
methyl 3-[4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]-3-oxopropanoate
CID 142428721
N-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide
CID 142428758
N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 142428958

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide (CID 135330908) is N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide is Cc1c(C2CC2)c(C(F)(F)F)nn1-c1cccc(C(=O)N(C)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide?
The InChIKey is NYQUZZRLJAHQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-13-20(14-6-7-14)21(23(24,25)26)27-29(13)17-5-3-4-15(10-17)22(30)28(2)16-8-9-18-19(11-16)32-12-31-18/h3-5,8-11,14H,6-7,12H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide?
N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide has a molecular weight of 443.43 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide is sourced from PubChem (CID 135330908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).