2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide

C15H18BrN5O — CID 3901836

IUPAC2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
SMILESCc1nn(C)cc1C=NNC(=O)C(C)Nc1ccc(Br)cc1
InChIInChI=1S/C15H18BrN5O/c1-10-12(9-21(3)20-10)8-17-19-15(22)11(2)18-14-6-4-13(16)5-7-14/h4-9,11,18H,1-3H3,(H,19,22)
InChIKeyGFRYAYBAYBGIEM-UHFFFAOYSA-N
MW364.25 g/mol
LogP2.44
Rot. Bonds5

About 2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide

2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide (PubChem CID 3901836) has the molecular formula C15H18BrN5O and a molecular weight of 364.25 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
PubChem CID3901836
Molecular FormulaC15H18BrN5O
Molecular Weight364.25 g/mol
Exact Mass363.07
IUPAC Name2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
SMILESCc1nn(C)cc1C=NNC(=O)C(C)Nc1ccc(Br)cc1
InChIInChI=1S/C15H18BrN5O/c1-10-12(9-21(3)20-10)8-17-19-15(22)11(2)18-14-6-4-13(16)5-7-14/h4-9,11,18H,1-3H3,(H,19,22)
InChIKeyGFRYAYBAYBGIEM-UHFFFAOYSA-N
XLogP2.44
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 52.44
H-Bond Donors ≤ 52
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-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 722446
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 136705939
2-(4-bromoanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135782013
(2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720614
2-(4-bromoanilino)-N-[(4-chlorophenyl)methylideneamino]propanamide
CID 71960153
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136705937
(2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 137207087
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957637
2-(4-chloroanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135821532
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720612
(2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136851943
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 136897327

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide (CID 3901836) is 2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide is Cc1nn(C)cc1C=NNC(=O)C(C)Nc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The InChIKey is GFRYAYBAYBGIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O/c1-10-12(9-21(3)20-10)8-17-19-15(22)11(2)18-14-6-4-13(16)5-7-14/h4-9,11,18H,1-3H3,(H,19,22).
What are the key properties of 2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide has a molecular weight of 364.25 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide is sourced from PubChem (CID 3901836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).