4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide

C12H10BrN5O3 — CID 5499600

IUPAC4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)N/N=C\c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H10BrN5O3/c1-17-7-10(13)11(16-17)12(19)15-14-6-8-3-2-4-9(5-8)18(20)21/h2-7H,1H3,(H,15,19)/b14-6-
InChIKeyBMOGRZBEKLYYPV-NSIKDUERSA-N
MW352.15 g/mol
LogP1.85
Rot. Bonds4

About 4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide

4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 5499600) has the molecular formula C12H10BrN5O3 and a molecular weight of 352.15 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID5499600
Molecular FormulaC12H10BrN5O3
Molecular Weight352.15 g/mol
Exact Mass351.00
IUPAC Name4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)N/N=C\c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H10BrN5O3/c1-17-7-10(13)11(16-17)12(19)15-14-6-8-3-2-4-9(5-8)18(20)21/h2-7H,1H3,(H,15,19)/b14-6-
InChIKeyBMOGRZBEKLYYPV-NSIKDUERSA-N
XLogP1.85
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 910159
4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 3267873
4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 1271971
4-bromo-N-[(Z)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5411707
4-chloro-1-methyl-N-[(3-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 831864
4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5397821
5-amino-N-[(Z)-(3-nitrophenyl)methylideneamino]thiadiazole-4-carboxamide
CID 6059446
2-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6879661
4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564
1-methyl-4-nitro-N-(pyridin-4-ylmethylideneamino)pyrazole-3-carboxamide
CID 903030
1-methyl-4-nitro-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-3-carboxamide
CID 6873023
1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide
CID 5434339

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide (CID 5499600) is 4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide is Cn1cc(Br)c(C(=O)N/N=C\c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is BMOGRZBEKLYYPV-NSIKDUERSA-N. The full InChI is InChI=1S/C12H10BrN5O3/c1-17-7-10(13)11(16-17)12(19)15-14-6-8-3-2-4-9(5-8)18(20)21/h2-7H,1H3,(H,15,19)/b14-6-.
What are the key properties of 4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide?
4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 352.15 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 5499600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).