N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide

C18H12F3N3O4 — CID 51361186

IUPACN-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1c(-c2ccc3c(c2)OCO3)[nH][nH]c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N3O4/c19-18(20,21)11-3-1-2-10(6-11)16(25)22-15-14(23-24-17(15)26)9-4-5-12-13(7-9)28-8-27-12/h1-7H,8H2,(H,22,25)(H2,23,24,26)
InChIKeyMNSHHUFCIUKEOM-UHFFFAOYSA-N
MW391.31 g/mol
LogP3.37
Rot. Bonds3

About N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide

N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 51361186) has the molecular formula C18H12F3N3O4 and a molecular weight of 391.31 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID51361186
Molecular FormulaC18H12F3N3O4
Molecular Weight391.31 g/mol
Exact Mass391.08
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1c(-c2ccc3c(c2)OCO3)[nH][nH]c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N3O4/c19-18(20,21)11-3-1-2-10(6-11)16(25)22-15-14(23-24-17(15)26)9-4-5-12-13(7-9)28-8-27-12/h1-7H,8H2,(H,22,25)(H2,23,24,26)
InChIKeyMNSHHUFCIUKEOM-UHFFFAOYSA-N
XLogP3.37
TPSA96.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 42687012
N'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 27019353
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 51152139
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)benzamide
CID 17413197
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 9116458
[[3-(trifluoromethyl)benzoyl]amino] acetate
CID 87589767
N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 18582674
N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 34968963
3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19513379
[2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4166347
N'-(3-hydroxybenzoyl)-3-(trifluoromethyl)benzohydrazide
CID 17393057
5-[[3-(trifluoromethyl)benzoyl]amino]thiophene-2-carboxylic acid
CID 43474861

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide (CID 51361186) is N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1c(-c2ccc3c(c2)OCO3)[nH][nH]c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is MNSHHUFCIUKEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O4/c19-18(20,21)11-3-1-2-10(6-11)16(25)22-15-14(23-24-17(15)26)9-4-5-12-13(7-9)28-8-27-12/h1-7H,8H2,(H,22,25)(H2,23,24,26).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide?
N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 391.31 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 51361186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).