4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide

C13H19BrN4O — CID 4773024

IUPAC4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NN=CC2CCCCC2)c1Br
InChIInChI=1S/C13H19BrN4O/c1-9-11(14)12(18(2)17-9)13(19)16-15-8-10-6-4-3-5-7-10/h8,10H,3-7H2,1-2H3,(H,16,19)
InChIKeySUCJIFQIQHDALT-UHFFFAOYSA-N
MW327.23 g/mol
LogP2.79
Rot. Bonds3

About 4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide

4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 4773024) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is 4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide
PubChem CID4773024
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NN=CC2CCCCC2)c1Br
InChIInChI=1S/C13H19BrN4O/c1-9-11(14)12(18(2)17-9)13(19)16-15-8-10-6-4-3-5-7-10/h8,10H,3-7H2,1-2H3,(H,16,19)
InChIKeySUCJIFQIQHDALT-UHFFFAOYSA-N
XLogP2.79
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide (CID 4773024) is 4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NN=CC2CCCCC2)c1Br.
What is the InChIKey of 4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is SUCJIFQIQHDALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c1-9-11(14)12(18(2)17-9)13(19)16-15-8-10-6-4-3-5-7-10/h8,10H,3-7H2,1-2H3,(H,16,19).
What are the key properties of 4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide?
4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 327.23 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(cyclohexylmethylideneamino)-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 4773024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).