N-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

C19H16FN5O4 — CID 19658756

IUPACN-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N/N=C/c1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C19H16FN5O4/c20-16-3-1-2-15(8-16)13-29-18-6-4-14(5-7-18)9-21-23-19(26)12-24-11-17(10-22-24)25(27)28/h1-11H,12-13H2,(H,23,26)/b21-9+
InChIKeyKTHPLENTJYDAQX-ZVBGSRNCSA-N
MW397.37 g/mol
LogP2.66
Rot. Bonds8

About N-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

N-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 19658756) has the molecular formula C19H16FN5O4 and a molecular weight of 397.37 g/mol. Its IUPAC name is N-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID19658756
Molecular FormulaC19H16FN5O4
Molecular Weight397.37 g/mol
Exact Mass397.12
IUPAC NameN-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N/N=C/c1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C19H16FN5O4/c20-16-3-1-2-15(8-16)13-29-18-6-4-14(5-7-18)9-21-23-19(26)12-24-11-17(10-22-24)25(27)28/h1-11H,12-13H2,(H,23,26)/b21-9+
InChIKeyKTHPLENTJYDAQX-ZVBGSRNCSA-N
XLogP2.66
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 N-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (CID 19658756) is N-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)N/N=C/c1ccc(OCc2cccc(F)c2)cc1.
What is the InChIKey of N-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is KTHPLENTJYDAQX-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H16FN5O4/c20-16-3-1-2-15(8-16)13-29-18-6-4-14(5-7-18)9-21-23-19(26)12-24-11-17(10-22-24)25(27)28/h1-11H,12-13H2,(H,23,26)/b21-9+.
What are the key properties of N-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
N-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 397.37 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19658756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).