3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide

C16H12BrN5O — CID 6888214

IUPAC3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccncc1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C16H12BrN5O/c17-13-3-1-12(2-4-13)14-9-15(21-20-14)16(23)22-19-10-11-5-7-18-8-6-11/h1-10H,(H,20,21)(H,22,23)/b19-10+
InChIKeySTEXDJOFZUPAGZ-VXLYETTFSA-N
MW370.21 g/mol
LogP3.00
Rot. Bonds4

About 3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6888214) has the molecular formula C16H12BrN5O and a molecular weight of 370.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6888214
Molecular FormulaC16H12BrN5O
Molecular Weight370.21 g/mol
Exact Mass369.02
IUPAC Name3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccncc1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C16H12BrN5O/c17-13-3-1-12(2-4-13)14-9-15(21-20-14)16(23)22-19-10-11-5-7-18-8-6-11/h1-10H,(H,20,21)(H,22,23)/b19-10+
InChIKeySTEXDJOFZUPAGZ-VXLYETTFSA-N
XLogP3.00
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(4-fluorophenyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 761755
N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5450220
N-[(E)-(4-bromophenyl)methylideneamino]pyridine-4-carboxamide
CID 5332577
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 136861796
N-[(E)-(4-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6867328
3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1184999
N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 870115
3-(4-phenylphenyl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 1128550
N-[(4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 760671
N-[(Z)-benzylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 5402992
3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6002219
3-(4-chlorophenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6091820

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide (CID 6888214) is 3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1ccncc1)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is STEXDJOFZUPAGZ-VXLYETTFSA-N. The full InChI is InChI=1S/C16H12BrN5O/c17-13-3-1-12(2-4-13)14-9-15(21-20-14)16(23)22-19-10-11-5-7-18-8-6-11/h1-10H,(H,20,21)(H,22,23)/b19-10+.
What are the key properties of 3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 370.21 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6888214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).