N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide

C22H17FN4O5 — CID 19285025

IUPACN-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(F)cc2)n1)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C22H17FN4O5/c23-16-7-5-15(6-8-16)13-26-12-11-21(25-26)24-22(28)20-10-9-17(32-20)14-31-19-4-2-1-3-18(19)27(29)30/h1-12H,13-14H2,(H,24,25,28)
InChIKeyLVSUGMOWFZZXCK-UHFFFAOYSA-N
MW436.40 g/mol
LogP4.40
Rot. Bonds8

About N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide

N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19285025) has the molecular formula C22H17FN4O5 and a molecular weight of 436.40 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID19285025
Molecular FormulaC22H17FN4O5
Molecular Weight436.40 g/mol
Exact Mass436.12
IUPAC NameN-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(F)cc2)n1)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C22H17FN4O5/c23-16-7-5-15(6-8-16)13-26-12-11-21(25-26)24-22(28)20-10-9-17(32-20)14-31-19-4-2-1-3-18(19)27(29)30/h1-12H,13-14H2,(H,24,25,28)
InChIKeyLVSUGMOWFZZXCK-UHFFFAOYSA-N
XLogP4.40
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 54.40
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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Related Compounds

N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19285000
5-[(2,5-dimethylphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19285027
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19400656
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
CID 19402900
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19283666
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446422
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446417
5-[(4-fluorophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 4076935
N-(1-benzylpyrazol-3-yl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19286216
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19283770
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19405211
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19335135

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (CID 19285025) is N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is O=C(Nc1ccn(Cc2ccc(F)cc2)n1)c1ccc(COc2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is LVSUGMOWFZZXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O5/c23-16-7-5-15(6-8-16)13-26-12-11-21(25-26)24-22(28)20-10-9-17(32-20)14-31-19-4-2-1-3-18(19)27(29)30/h1-12H,13-14H2,(H,24,25,28).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 436.40 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19285025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).