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

C21H15ClF3N3O3 — CID 135330794

IUPACN-(1,3-benzodioxol-5-yl)-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cccc(-n2nc(C(F)(F)F)c(Cl)c2C2CC2)c1
InChIInChI=1S/C21H15ClF3N3O3/c22-17-18(11-4-5-11)28(27-19(17)21(23,24)25)14-3-1-2-12(8-14)20(29)26-13-6-7-15-16(9-13)31-10-30-15/h1-3,6-9,11H,4-5,10H2,(H,26,29)
InChIKeyXHVYTKKVMKPIML-UHFFFAOYSA-N
MW449.82 g/mol
LogP5.40
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]benzamide (PubChem CID 135330794) has the molecular formula C21H15ClF3N3O3 and a molecular weight of 449.82 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
PubChem CID135330794
Molecular FormulaC21H15ClF3N3O3
Molecular Weight449.82 g/mol
Exact Mass449.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cccc(-n2nc(C(F)(F)F)c(Cl)c2C2CC2)c1
InChIInChI=1S/C21H15ClF3N3O3/c22-17-18(11-4-5-11)28(27-19(17)21(23,24)25)14-3-1-2-12(8-14)20(29)26-13-6-7-15-16(9-13)31-10-30-15/h1-3,6-9,11H,4-5,10H2,(H,26,29)
InChIKeyXHVYTKKVMKPIML-UHFFFAOYSA-N
XLogP5.40
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.82
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 71707580
N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 135330908
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(tetrazol-1-yl)benzamide
CID 862147
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
N-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-1-yl]benzamide
CID 18832320
ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
CID 142429144
N-(1,3-benzodioxol-5-yl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 2540316
N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 142428958
1-N-(1,3-benzodioxol-5-yl)-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057439
3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055244
[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-(8H-[1,3]dioxolo[4,5-e][2,1]benzoxazol-6-yl)methanone
CID 142428906
N-(1,3-benzodioxol-5-yl)-3-(2-methylpropanoylamino)benzamide
CID 649011

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]benzamide (CID 135330794) is N-(1,3-benzodioxol-5-yl)-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]benzamide is O=C(Nc1ccc2c(c1)OCO2)c1cccc(-n2nc(C(F)(F)F)c(Cl)c2C2CC2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The InChIKey is XHVYTKKVMKPIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O3/c22-17-18(11-4-5-11)28(27-19(17)21(23,24)25)14-3-1-2-12(8-14)20(29)26-13-6-7-15-16(9-13)31-10-30-15/h1-3,6-9,11H,4-5,10H2,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
N-(1,3-benzodioxol-5-yl)-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]benzamide has a molecular weight of 449.82 g/mol, XLogP of 5.40, 4 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)-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]benzamide is sourced from PubChem (CID 135330794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).