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

C20H16F3N3O4 — CID 35326859

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccn(COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H16F3N3O4/c21-20(22,23)14-2-1-3-15(9-14)28-11-26-7-6-16(25-26)19(27)24-10-13-4-5-17-18(8-13)30-12-29-17/h1-9H,10-12H2,(H,24,27)
InChIKeyMKFOQISGXUCRDX-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.60
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (PubChem CID 35326859) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
PubChem CID35326859
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccn(COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H16F3N3O4/c21-20(22,23)14-2-1-3-15(9-14)28-11-26-7-6-16(25-26)19(27)24-10-13-4-5-17-18(8-13)30-12-29-17/h1-9H,10-12H2,(H,24,27)
InChIKeyMKFOQISGXUCRDX-UHFFFAOYSA-N
XLogP3.60
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (CID 35326859) is N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccn(COc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The InChIKey is MKFOQISGXUCRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c21-20(22,23)14-2-1-3-15(9-14)28-11-26-7-6-16(25-26)19(27)24-10-13-4-5-17-18(8-13)30-12-29-17/h1-9H,10-12H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide has a molecular weight of 419.36 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 35326859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).