4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide

C19H17BrN4O2 — CID 6874646

IUPAC4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)c1Br
InChIInChI=1S/C19H17BrN4O2/c1-13-17(20)18(24(2)23-13)19(25)22-21-12-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12H,1-2H3,(H,22,25)/b21-12+
InChIKeyPCWDYIFBMDGFCY-CIAFOILYSA-N
MW413.28 g/mol
LogP4.05
Rot. Bonds5

About 4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide

4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide (PubChem CID 6874646) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is 4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide
PubChem CID6874646
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)c1Br
InChIInChI=1S/C19H17BrN4O2/c1-13-17(20)18(24(2)23-13)19(25)22-21-12-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12H,1-2H3,(H,22,25)/b21-12+
InChIKeyPCWDYIFBMDGFCY-CIAFOILYSA-N
XLogP4.05
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.05
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'}

Analyze 4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-methyl-N'-[3-(3-thietanyloxy)benzylidene]-1H-pyrazole-5-carbohydrazide
CID 9564742
4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide
CID 6874103
4-bromo-1-methyl-N'-[3-(3-thietanyloxy)benzylidene]-1H-pyrazole-3-carbohydrazide
CID 9564740
4-bromo-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-methylpyrazole-3-carboxamide
CID 6874805
4-bromo-1-methyl-5-phenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145973703
N'-[4-(benzyloxy)-3-ethoxybenzylidene]-4-bromo-1-methyl-1H-pyrazole-3-carbohydrazide
CID 9617734
N'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]-3-methoxybenzohydrazide
CID 5410787
N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide
CID 175398275
Sildenafil Impurity 162
CID 129709589
4-bromo-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008427
4-Bromo-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 15008430
3-ethyl-N-[[3-(2-fluorophenoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 140185348

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide (CID 6874646) is 4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide is Cc1nn(C)c(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)c1Br.
What is the InChIKey of 4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide?
The InChIKey is PCWDYIFBMDGFCY-CIAFOILYSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c1-13-17(20)18(24(2)23-13)19(25)22-21-12-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12H,1-2H3,(H,22,25)/b21-12+.
What are the key properties of 4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide?
4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide has a molecular weight of 413.28 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dimethyl-N-[(E)-(3-phenoxyphenyl)methylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 6874646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).