2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide

C19H15BrClN5O4 — CID 5442415

IUPAC2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)COc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C19H15BrClN5O4/c1-12-15(19(21)25(24-12)13-5-3-2-4-6-13)10-22-23-18(27)11-30-17-8-7-14(26(28)29)9-16(17)20/h2-10H,11H2,1H3,(H,23,27)/b22-10-
InChIKeyLNUOJQBRXCKBPG-YVNNLAQVSA-N
MW492.72 g/mol
LogP4.03
Rot. Bonds7

About 2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide

2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 5442415) has the molecular formula C19H15BrClN5O4 and a molecular weight of 492.72 g/mol. Its IUPAC name is 2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
PubChem CID5442415
Molecular FormulaC19H15BrClN5O4
Molecular Weight492.72 g/mol
Exact Mass491.00
IUPAC Name2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)COc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C19H15BrClN5O4/c1-12-15(19(21)25(24-12)13-5-3-2-4-6-13)10-22-23-18(27)11-30-17-8-7-14(26(28)29)9-16(17)20/h2-10H,11H2,1H3,(H,23,27)/b22-10-
InChIKeyLNUOJQBRXCKBPG-YVNNLAQVSA-N
XLogP4.03
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.72
LogP ≤ 54.03
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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Related Compounds

2-(2-bromophenoxy)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 56663382
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1240252
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide
CID 5440175
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 5443754
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 1128810
N-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 2127415
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 5445787
2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 119081288
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6875539
2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 1165506
[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6157941

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide (CID 5442415) is 2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)COc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is LNUOJQBRXCKBPG-YVNNLAQVSA-N. The full InChI is InChI=1S/C19H15BrClN5O4/c1-12-15(19(21)25(24-12)13-5-3-2-4-6-13)10-22-23-18(27)11-30-17-8-7-14(26(28)29)9-16(17)20/h2-10H,11H2,1H3,(H,23,27)/b22-10-.
What are the key properties of 2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 492.72 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 5442415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).