N-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide

C19H15F2N3O4 — CID 39854428

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccn(COc2ccc(F)cc2F)n1
InChIInChI=1S/C19H15F2N3O4/c20-13-2-4-16(14(21)8-13)26-10-24-6-5-15(23-24)19(25)22-9-12-1-3-17-18(7-12)28-11-27-17/h1-8H,9-11H2,(H,22,25)
InChIKeyPZGPGWNGZZVSMJ-UHFFFAOYSA-N
MW387.34 g/mol
LogP2.86
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 39854428) has the molecular formula C19H15F2N3O4 and a molecular weight of 387.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID39854428
Molecular FormulaC19H15F2N3O4
Molecular Weight387.34 g/mol
Exact Mass387.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccn(COc2ccc(F)cc2F)n1
InChIInChI=1S/C19H15F2N3O4/c20-13-2-4-16(14(21)8-13)26-10-24-6-5-15(23-24)19(25)22-9-12-1-3-17-18(7-12)28-11-27-17/h1-8H,9-11H2,(H,22,25)
InChIKeyPZGPGWNGZZVSMJ-UHFFFAOYSA-N
XLogP2.86
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 2811299
Benzo[1,3]dioxole-5-carboxylic acid [2-(3,5-dimethyl-pyrazol-1-yl)-propyl]-amide
CID 6499837
1-[1-(4-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
CID 645428
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitro-1H-pyrazole-3-carboxamide
CID 5299992
N'-(1,3-benzodioxol-5-ylmethylene)-1-(4-chlorobenzyl)-1H-pyrazole-3-carbohydrazide
CID 9618038
Tert-butyl 4-(4-{[(2H-1,3-benzodioxol-5-YL)methyl]carbamoyl}-1-(4-methoxyphenyl)-1H-pyrazol-5-YL)piperidine-1-carboxylate
CID 16024094
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]propanamide
CID 20919864
N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide
CID 24980538
Lipid Droplet Inhibitor ML360
CID 70789742
N-[2-(3,4-Dimethoxyphenyl)ethyl]-6-methyl-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazine-2-carboxamide
CID 91891199
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-2-methylpyrazole-3-carboxamide
CID 6466041
N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide
CID 6467973

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide (CID 39854428) is N-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccn(COc2ccc(F)cc2F)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is PZGPGWNGZZVSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O4/c20-13-2-4-16(14(21)8-13)26-10-24-6-5-15(23-24)19(25)22-9-12-1-3-17-18(7-12)28-11-27-17/h1-8H,9-11H2,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 387.34 g/mol, XLogP of 2.86, 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-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 39854428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).