N-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

C19H15ClFN5O4 — CID 4074676

IUPACN-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NN=Cc1cccc(OCc2c(F)cccc2Cl)c1
InChIInChI=1S/C19H15ClFN5O4/c20-17-5-2-6-18(21)16(17)12-30-15-4-1-3-13(7-15)8-22-24-19(27)11-25-10-14(9-23-25)26(28)29/h1-10H,11-12H2,(H,24,27)
InChIKeyOIIYVTMAXBMFNU-UHFFFAOYSA-N
MW431.81 g/mol
LogP3.31
Rot. Bonds8

About N-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

N-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 4074676) has the molecular formula C19H15ClFN5O4 and a molecular weight of 431.81 g/mol. Its IUPAC name is N-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID4074676
Molecular FormulaC19H15ClFN5O4
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC NameN-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NN=Cc1cccc(OCc2c(F)cccc2Cl)c1
InChIInChI=1S/C19H15ClFN5O4/c20-17-5-2-6-18(21)16(17)12-30-15-4-1-3-13(7-15)8-22-24-19(27)11-25-10-14(9-23-25)26(28)29/h1-10H,11-12H2,(H,24,27)
InChIKeyOIIYVTMAXBMFNU-UHFFFAOYSA-N
XLogP3.31
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.81
LogP ≤ 53.31
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-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (CID 4074676) is N-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)NN=Cc1cccc(OCc2c(F)cccc2Cl)c1.
What is the InChIKey of N-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is OIIYVTMAXBMFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O4/c20-17-5-2-6-18(21)16(17)12-30-15-4-1-3-13(7-15)8-22-24-19(27)11-25-10-14(9-23-25)26(28)29/h1-10H,11-12H2,(H,24,27).
What are the key properties of N-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
N-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 431.81 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 4074676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).