4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide

C15H17BrN4O3 — CID 6874539

IUPAC4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCCOc1ccc(/C=N/NC(=O)c2c(Br)cnn2C)cc1OC
InChIInChI=1S/C15H17BrN4O3/c1-4-23-12-6-5-10(7-13(12)22-3)8-17-19-15(21)14-11(16)9-18-20(14)2/h5-9H,4H2,1-3H3,(H,19,21)/b17-8+
InChIKeyZJKNQHFVMMUBNH-CAOOACKPSA-N
MW381.23 g/mol
LogP2.35
Rot. Bonds6

About 4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide

4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide (PubChem CID 6874539) has the molecular formula C15H17BrN4O3 and a molecular weight of 381.23 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
PubChem CID6874539
Molecular FormulaC15H17BrN4O3
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC Name4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCCOc1ccc(/C=N/NC(=O)c2c(Br)cnn2C)cc1OC
InChIInChI=1S/C15H17BrN4O3/c1-4-23-12-6-5-10(7-13(12)22-3)8-17-19-15(21)14-11(16)9-18-20(14)2/h5-9H,4H2,1-3H3,(H,19,21)/b17-8+
InChIKeyZJKNQHFVMMUBNH-CAOOACKPSA-N
XLogP2.35
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 5410779
4-bromo-N-[(E)-(2-ethoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 19577428
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 6004946
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126309366
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 950063
2-N,5-N-bis[(4-ethoxy-3-methoxyphenyl)methylideneamino]furan-2,5-dicarboxamide
CID 2853456
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 5416303
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 6018005
4-bromo-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 5434440
ethyl N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 2590100
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 137068504

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide (CID 6874539) is 4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide is CCOc1ccc(/C=N/NC(=O)c2c(Br)cnn2C)cc1OC.
What is the InChIKey of 4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
The InChIKey is ZJKNQHFVMMUBNH-CAOOACKPSA-N. The full InChI is InChI=1S/C15H17BrN4O3/c1-4-23-12-6-5-10(7-13(12)22-3)8-17-19-15(21)14-11(16)9-18-20(14)2/h5-9H,4H2,1-3H3,(H,19,21)/b17-8+.
What are the key properties of 4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide?
4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide has a molecular weight of 381.23 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 6874539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).