N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C15H14F3N3O3 — CID 87008585

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCc2ccc3c(c2)OCO3)c(C(F)(F)F)n1
InChIInChI=1S/C15H14F3N3O3/c1-21-7-10(13(20-21)15(16,17)18)14(22)19-5-4-9-2-3-11-12(6-9)24-8-23-11/h2-3,6-7H,4-5,8H2,1H3,(H,19,22)
InChIKeyZBVALAOIXKWMSJ-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.14
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 87008585) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID87008585
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCc2ccc3c(c2)OCO3)c(C(F)(F)F)n1
InChIInChI=1S/C15H14F3N3O3/c1-21-7-10(13(20-21)15(16,17)18)14(22)19-5-4-9-2-3-11-12(6-9)24-8-23-11/h2-3,6-7H,4-5,8H2,1H3,(H,19,22)
InChIKeyZBVALAOIXKWMSJ-UHFFFAOYSA-N
XLogP2.14
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 78905048
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 78893819
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide
CID 18117976
N-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020417
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78901929
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110615628
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 46613009
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzoylbenzamide
CID 17491004
1-methyl-N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020382
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-tert-butylsulfanylacetamide
CID 35371796
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5-sulfamoylbenzamide
CID 31550186

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 87008585) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)NCCc2ccc3c(c2)OCO3)c(C(F)(F)F)n1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZBVALAOIXKWMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c1-21-7-10(13(20-21)15(16,17)18)14(22)19-5-4-9-2-3-11-12(6-9)24-8-23-11/h2-3,6-7H,4-5,8H2,1H3,(H,19,22).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 341.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 87008585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).