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

C19H14F3N3O4 — CID 35326705

IUPACN-(1,3-benzodioxol-5-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccn(COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H14F3N3O4/c20-19(21,22)12-2-1-3-14(8-12)27-10-25-7-6-15(24-25)18(26)23-13-4-5-16-17(9-13)29-11-28-16/h1-9H,10-11H2,(H,23,26)
InChIKeyZPPMBSCNRQAPLH-UHFFFAOYSA-N
MW405.33 g/mol
LogP3.92
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (PubChem CID 35326705) has the molecular formula C19H14F3N3O4 and a molecular weight of 405.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
PubChem CID35326705
Molecular FormulaC19H14F3N3O4
Molecular Weight405.33 g/mol
Exact Mass405.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1ccn(COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H14F3N3O4/c20-19(21,22)12-2-1-3-14(8-12)27-10-25-7-6-15(24-25)18(26)23-13-4-5-16-17(9-13)29-11-28-16/h1-9H,10-11H2,(H,23,26)
InChIKeyZPPMBSCNRQAPLH-UHFFFAOYSA-N
XLogP3.92
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-morpholin-4-yl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 4867226
N-(2,3-dimethylphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265372
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265585
1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide
CID 17021937
N-(2-cyanophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265544
N-quinolin-8-yl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 35326841
N-(2-methylpropyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265450
N-(5-pyridin-4-yl-1H-pyrazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 95752913
N-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 95755170
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19285184
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853958
N-(3-methoxypropyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265646

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (CID 35326705) is N-(1,3-benzodioxol-5-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1ccn(COc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The InChIKey is ZPPMBSCNRQAPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O4/c20-19(21,22)12-2-1-3-14(8-12)27-10-25-7-6-15(24-25)18(26)23-13-4-5-16-17(9-13)29-11-28-16/h1-9H,10-11H2,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide has a molecular weight of 405.33 g/mol, XLogP of 3.92, 5 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-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 35326705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).