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

C23H19FN4O5 — CID 1231822

IUPACN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCc1ccc(OCc2ccc(C(=O)Nc3ccn(Cc4ccccc4F)n3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H19FN4O5/c1-15-6-8-20(19(12-15)28(30)31)32-14-17-7-9-21(33-17)23(29)25-22-10-11-27(26-22)13-16-4-2-3-5-18(16)24/h2-12H,13-14H2,1H3,(H,25,26,29)
InChIKeyKIFPZKKIIYPMJH-UHFFFAOYSA-N
MW450.43 g/mol
LogP4.71
Rot. Bonds8

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

N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 1231822) has the molecular formula C23H19FN4O5 and a molecular weight of 450.43 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID1231822
Molecular FormulaC23H19FN4O5
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC NameN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCc1ccc(OCc2ccc(C(=O)Nc3ccn(Cc4ccccc4F)n3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H19FN4O5/c1-15-6-8-20(19(12-15)28(30)31)32-14-17-7-9-21(33-17)23(29)25-22-10-11-27(26-22)13-16-4-2-3-5-18(16)24/h2-12H,13-14H2,1H3,(H,25,26,29)
InChIKeyKIFPZKKIIYPMJH-UHFFFAOYSA-N
XLogP4.71
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 54.71
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (CID 1231822) is N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is Cc1ccc(OCc2ccc(C(=O)Nc3ccn(Cc4ccccc4F)n3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is KIFPZKKIIYPMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O5/c1-15-6-8-20(19(12-15)28(30)31)32-14-17-7-9-21(33-17)23(29)25-22-10-11-27(26-22)13-16-4-2-3-5-18(16)24/h2-12H,13-14H2,1H3,(H,25,26,29).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 450.43 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 1231822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).