2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide

C14H15BrN4O2 — CID 3791955

IUPAC2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide
SMILESCC(Oc1cccc(Br)c1)C(=O)NN=Cc1cnn(C)c1
InChIInChI=1S/C14H15BrN4O2/c1-10(21-13-5-3-4-12(15)6-13)14(20)18-16-7-11-8-17-19(2)9-11/h3-10H,1-2H3,(H,18,20)
InChIKeyYRHBGASQYBJVPF-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.10
Rot. Bonds5

About 2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide

2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide (PubChem CID 3791955) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide
PubChem CID3791955
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC Name2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide
SMILESCC(Oc1cccc(Br)c1)C(=O)NN=Cc1cnn(C)c1
InChIInChI=1S/C14H15BrN4O2/c1-10(21-13-5-3-4-12(15)6-13)14(20)18-16-7-11-8-17-19(2)9-11/h3-10H,1-2H3,(H,18,20)
InChIKeyYRHBGASQYBJVPF-UHFFFAOYSA-N
XLogP2.10
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-bromophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135784407
(2R)-2-(3-bromophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135784413
(2S)-2-(4-bromophenoxy)-N-[(3-bromophenyl)methylideneamino]propanamide
CID 1039690
2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide
CID 4303081
N-[(3-bromophenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4061688
(2S)-2-(3-bromophenoxy)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]propanamide
CID 9245474
(2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide
CID 9153663
(2S)-2-(3-bromophenoxy)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
CID 136869276
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(3-methylphenoxy)propanamide
CID 135604305
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methylphenoxy)propanamide
CID 135886344
(2S)-2-(4-bromophenoxy)-N-[(Z)-(3-iodophenyl)methylideneamino]propanamide
CID 28839263
2-(4-bromophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]propanamide
CID 6167380

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide?
The IUPAC name of 2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide (CID 3791955) is 2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide.
What is the SMILES notation for 2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide?
The canonical SMILES for 2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide is CC(Oc1cccc(Br)c1)C(=O)NN=Cc1cnn(C)c1.
What is the InChIKey of 2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide?
The InChIKey is YRHBGASQYBJVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c1-10(21-13-5-3-4-12(15)6-13)14(20)18-16-7-11-8-17-19(2)9-11/h3-10H,1-2H3,(H,18,20).
What are the key properties of 2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide?
2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide has a molecular weight of 351.20 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methylideneamino]propanamide is sourced from PubChem (CID 3791955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).