5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide

C19H18F2N4O5 — CID 4865401

IUPAC5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
SMILESCc1nn(CCNC(=O)c2ccc(COc3ccc(F)cc3F)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H18F2N4O5/c1-11-18(25(27)28)12(2)24(23-11)8-7-22-19(26)17-6-4-14(30-17)10-29-16-5-3-13(20)9-15(16)21/h3-6,9H,7-8,10H2,1-2H3,(H,22,26)
InChIKeyXAQJLTASTKZTJK-UHFFFAOYSA-N
MW420.37 g/mol
LogP3.29
Rot. Bonds8

About 5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide

5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide (PubChem CID 4865401) has the molecular formula C19H18F2N4O5 and a molecular weight of 420.37 g/mol. Its IUPAC name is 5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
PubChem CID4865401
Molecular FormulaC19H18F2N4O5
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
SMILESCc1nn(CCNC(=O)c2ccc(COc3ccc(F)cc3F)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H18F2N4O5/c1-11-18(25(27)28)12(2)24(23-11)8-7-22-19(26)17-6-4-14(30-17)10-29-16-5-3-13(20)9-15(16)21/h3-6,9H,7-8,10H2,1-2H3,(H,22,26)
InChIKeyXAQJLTASTKZTJK-UHFFFAOYSA-N
XLogP3.29
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide (CID 4865401) is 5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide is Cc1nn(CCNC(=O)c2ccc(COc3ccc(F)cc3F)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide?
The InChIKey is XAQJLTASTKZTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O5/c1-11-18(25(27)28)12(2)24(23-11)8-7-22-19(26)17-6-4-14(30-17)10-29-16-5-3-13(20)9-15(16)21/h3-6,9H,7-8,10H2,1-2H3,(H,22,26).
What are the key properties of 5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide?
5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide has a molecular weight of 420.37 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 4865401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).