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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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).