1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide

C18H15BrN4OS — CID 11697329

IUPAC1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide
SMILESCSc1ccc(/C=N\NC(=O)c2cnn(-c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C18H15BrN4OS/c1-25-17-8-2-13(3-9-17)10-20-22-18(24)14-11-21-23(12-14)16-6-4-15(19)5-7-16/h2-12H,1H3,(H,22,24)/b20-10-
InChIKeyMVMBBSLBIOFUSP-JMIUGGIZSA-N
MW415.32 g/mol
LogP4.12
Rot. Bonds5

About 1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide

1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide (PubChem CID 11697329) has the molecular formula C18H15BrN4OS and a molecular weight of 415.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide
PubChem CID11697329
Molecular FormulaC18H15BrN4OS
Molecular Weight415.32 g/mol
Exact Mass414.01
IUPAC Name1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide
SMILESCSc1ccc(/C=N\NC(=O)c2cnn(-c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C18H15BrN4OS/c1-25-17-8-2-13(3-9-17)10-20-22-18(24)14-11-21-23(12-14)16-6-4-15(19)5-7-16/h2-12H,1H3,(H,22,24)/b20-10-
InChIKeyMVMBBSLBIOFUSP-JMIUGGIZSA-N
XLogP4.12
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 54.12
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

1-(4-bromophenyl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]pyrazole-4-carboxamide
CID 11689834
4-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 913551
1-(4-bromophenyl)-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide
CID 50772851
4-bromo-N-[(4-bromophenyl)methylideneamino]benzamide
CID 603280
4-ethyl-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 8980773
4-methoxy-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5404625
3,4-dimethyl-N-[(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 841000
4-methoxy-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5338338
N-[(E)-(4-bromophenyl)methylideneamino]pyridine-4-carboxamide
CID 5332577
3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide
CID 71581745
3-methyl-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5417741
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide (CID 11697329) is 1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide is CSc1ccc(/C=N\NC(=O)c2cnn(-c3ccc(Br)cc3)c2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide?
The InChIKey is MVMBBSLBIOFUSP-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H15BrN4OS/c1-25-17-8-2-13(3-9-17)10-20-22-18(24)14-11-21-23(12-14)16-6-4-15(19)5-7-16/h2-12H,1H3,(H,22,24)/b20-10-.
What are the key properties of 1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide?
1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide has a molecular weight of 415.32 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide is sourced from PubChem (CID 11697329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).