1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide

C16H13BrN4OS — CID 1272052

IUPAC1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cccs1)c1ccn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C16H13BrN4OS/c17-13-5-3-12(4-6-13)11-21-8-7-15(20-21)16(22)19-18-10-14-2-1-9-23-14/h1-10H,11H2,(H,19,22)
InChIKeyXPZLSXIBPFPWFJ-UHFFFAOYSA-N
MW389.28 g/mol
LogP3.52
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide

1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide (PubChem CID 1272052) has the molecular formula C16H13BrN4OS and a molecular weight of 389.28 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide
PubChem CID1272052
Molecular FormulaC16H13BrN4OS
Molecular Weight389.28 g/mol
Exact Mass388.00
IUPAC Name1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cccs1)c1ccn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C16H13BrN4OS/c17-13-5-3-12(4-6-13)11-21-8-7-15(20-21)16(22)19-18-10-14-2-1-9-23-14/h1-10H,11H2,(H,19,22)
InChIKeyXPZLSXIBPFPWFJ-UHFFFAOYSA-N
XLogP3.52
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 53.52
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-[(3-bromophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide
CID 5498636
1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273633
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499644
1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273570
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858163
1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3603944
1-[(3-bromophenyl)methyl]-N-[(3-bromophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268467
1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858105
1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268541
N-(thiophen-2-ylmethylideneamino)pyridine-2-carboxamide
CID 760257
1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide
CID 1271999
5-bromo-N-[(Z)-thiophen-2-ylmethylideneamino]furan-2-carboxamide
CID 5421765

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide (CID 1272052) is 1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide is O=C(NN=Cc1cccs1)c1ccn(Cc2ccc(Br)cc2)n1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide?
The InChIKey is XPZLSXIBPFPWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4OS/c17-13-5-3-12(4-6-13)11-21-8-7-15(20-21)16(22)19-18-10-14-2-1-9-23-14/h1-10H,11H2,(H,19,22).
What are the key properties of 1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide?
1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide has a molecular weight of 389.28 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide is sourced from PubChem (CID 1272052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).