N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C14H12F3N3O3 — CID 19579496

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12F3N3O3/c1-20-9(5-12(19-20)14(15,16)17)13(21)18-6-8-2-3-10-11(4-8)23-7-22-10/h2-5H,6-7H2,1H3,(H,18,21)
InChIKeyXPNIYTIINCOGKE-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.10
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 19579496) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID19579496
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12F3N3O3/c1-20-9(5-12(19-20)14(15,16)17)13(21)18-6-8-2-3-10-11(4-8)23-7-22-10/h2-5H,6-7H2,1H3,(H,18,21)
InChIKeyXPNIYTIINCOGKE-UHFFFAOYSA-N
XLogP2.10
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 19579496) is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is XPNIYTIINCOGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c1-20-9(5-12(19-20)14(15,16)17)13(21)18-6-8-2-3-10-11(4-8)23-7-22-10/h2-5H,6-7H2,1H3,(H,18,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 327.26 g/mol, XLogP of 2.10, 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-ylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19579496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).