4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide

C13H14BrN5O — CID 835569

IUPAC4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCN(C)c1ccc(C=NNC(=O)c2[nH]ncc2Br)cc1
InChIInChI=1S/C13H14BrN5O/c1-19(2)10-5-3-9(4-6-10)7-15-18-13(20)12-11(14)8-16-17-12/h3-8H,1-2H3,(H,16,17)(H,18,20)
InChIKeyZLWGIFBVWLHCMT-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.00
Rot. Bonds4

About 4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide

4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 835569) has the molecular formula C13H14BrN5O and a molecular weight of 336.19 g/mol. Its IUPAC name is 4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID835569
Molecular FormulaC13H14BrN5O
Molecular Weight336.19 g/mol
Exact Mass335.04
IUPAC Name4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCN(C)c1ccc(C=NNC(=O)c2[nH]ncc2Br)cc1
InChIInChI=1S/C13H14BrN5O/c1-19(2)10-5-3-9(4-6-10)7-15-18-13(20)12-11(14)8-16-17-12/h3-8H,1-2H3,(H,16,17)(H,18,20)
InChIKeyZLWGIFBVWLHCMT-UHFFFAOYSA-N
XLogP2.00
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.00
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

4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6869074
4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135442983
5-tert-butyl-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 5412739
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-[[4-(dimethylamino)phenyl]methylideneamino]urea
CID 5355984
4-bromo-N-[(Z)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5411707
4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1115514
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyridine-4-carboxamide;hydrate
CID 21230438
5-cyclopropyl-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 5412764
3-amino-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-indole-2-carboxamide
CID 14983896
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5445386
4-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 5340804
2,6-dichloro-N-[[4-(dimethylamino)phenyl]methylideneamino]pyridine-4-carboxamide
CID 2776651

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide (CID 835569) is 4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide is CN(C)c1ccc(C=NNC(=O)c2[nH]ncc2Br)cc1.
What is the InChIKey of 4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is ZLWGIFBVWLHCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O/c1-19(2)10-5-3-9(4-6-10)7-15-18-13(20)12-11(14)8-16-17-12/h3-8H,1-2H3,(H,16,17)(H,18,20).
What are the key properties of 4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 336.19 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 835569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).