N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide

C13H12BrClN4O — CID 1003079

IUPACN-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NN=Cc2ccc(Br)cc2)c1Cl
InChIInChI=1S/C13H12BrClN4O/c1-8-11(15)12(19(2)18-8)13(20)17-16-7-9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H,17,20)
InChIKeyLUMDVPAHTLJBOU-UHFFFAOYSA-N
MW355.62 g/mol
LogP2.91
Rot. Bonds3

About N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide

N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 1003079) has the molecular formula C13H12BrClN4O and a molecular weight of 355.62 g/mol. Its IUPAC name is N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
PubChem CID1003079
Molecular FormulaC13H12BrClN4O
Molecular Weight355.62 g/mol
Exact Mass353.99
IUPAC NameN-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NN=Cc2ccc(Br)cc2)c1Cl
InChIInChI=1S/C13H12BrClN4O/c1-8-11(15)12(19(2)18-8)13(20)17-16-7-9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H,17,20)
InChIKeyLUMDVPAHTLJBOU-UHFFFAOYSA-N
XLogP2.91
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 52.91
H-Bond Donors ≤ 51
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-chloro-1,3-dimethyl-N-[(Z)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide
CID 5410829
4-chloro-N-[(4-chlorophenyl)methylideneamino]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 724099
4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 6874672
1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 6873486
4-bromo-N-[(4-bromophenyl)methylideneamino]benzamide
CID 603280
4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide
CID 6873360
N-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 2337797
N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 5412160
6-bromo-N-[(Z)-(4-fluorophenyl)methylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 5497455
4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
CID 5433153
4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide
CID 831779
4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide
CID 119055885

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide (CID 1003079) is N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NN=Cc2ccc(Br)cc2)c1Cl.
What is the InChIKey of N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is LUMDVPAHTLJBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4O/c1-8-11(15)12(19(2)18-8)13(20)17-16-7-9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H,17,20).
What are the key properties of N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 355.62 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 1003079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).