4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide

C14H17BrClN5O — CID 8983324

IUPAC4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCCCCn1nc(C)c(/C=N\NC(=O)c2cc(Br)c[nH]2)c1Cl
InChIInChI=1S/C14H17BrClN5O/c1-3-4-5-21-13(16)11(9(2)20-21)8-18-19-14(22)12-6-10(15)7-17-12/h6-8,17H,3-5H2,1-2H3,(H,19,22)/b18-8-
InChIKeyVGDXURCKPUSGRC-LSCVHKIXSA-N
MW386.68 g/mol
LogP3.50
Rot. Bonds6

About 4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide

4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 8983324) has the molecular formula C14H17BrClN5O and a molecular weight of 386.68 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID8983324
Molecular FormulaC14H17BrClN5O
Molecular Weight386.68 g/mol
Exact Mass385.03
IUPAC Name4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCCCCn1nc(C)c(/C=N\NC(=O)c2cc(Br)c[nH]2)c1Cl
InChIInChI=1S/C14H17BrClN5O/c1-3-4-5-21-13(16)11(9(2)20-21)8-18-19-14(22)12-6-10(15)7-17-12/h6-8,17H,3-5H2,1-2H3,(H,19,22)/b18-8-
InChIKeyVGDXURCKPUSGRC-LSCVHKIXSA-N
XLogP3.50
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.68
LogP ≤ 53.50
H-Bond Donors ≤ 52
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'}

Analyze 4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-2-carboxamide
CID 9015692
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
CID 8983018
N-[(Z)-(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6283922
N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide
CID 166435192
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026544
1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175819
N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline
CID 9077428
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175162
4-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8983110
4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295720
1-[(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]imidazolidine-2,4-dione
CID 85039913
4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 135846604

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide (CID 8983324) is 4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide is CCCCn1nc(C)c(/C=N\NC(=O)c2cc(Br)c[nH]2)c1Cl.
What is the InChIKey of 4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is VGDXURCKPUSGRC-LSCVHKIXSA-N. The full InChI is InChI=1S/C14H17BrClN5O/c1-3-4-5-21-13(16)11(9(2)20-21)8-18-19-14(22)12-6-10(15)7-17-12/h6-8,17H,3-5H2,1-2H3,(H,19,22)/b18-8-.
What are the key properties of 4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 386.68 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 8983324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).