N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide

C18H18BrN5O — CID 8983018

IUPACN-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=N\NC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C18H18BrN5O/c1-12-16(10-21-22-18(25)17-8-15(19)9-20-17)13(2)24(23-12)11-14-6-4-3-5-7-14/h3-10,20H,11H2,1-2H3,(H,22,25)/b21-10-
InChIKeyISMAHUVSZMNLRW-FBHDLOMBSA-N
MW400.28 g/mol
LogP3.40
Rot. Bonds5

About N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide

N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 8983018) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
PubChem CID8983018
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC NameN-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=N\NC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C18H18BrN5O/c1-12-16(10-21-22-18(25)17-8-15(19)9-20-17)13(2)24(23-12)11-14-6-4-3-5-7-14/h3-10,20H,11H2,1-2H3,(H,22,25)/b21-10-
InChIKeyISMAHUVSZMNLRW-FBHDLOMBSA-N
XLogP3.40
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.40
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 N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-chlorobenzamide
CID 9174864
4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8983324
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176900
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026544
N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6910519
N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026527
N'-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 9352922
N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6893110
N-[(Z)-(3,5-dimethyl-1-pentylpyrazol-4-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6283922
[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
ethyl N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]carbamate
CID 6909082
4-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8983110

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide (CID 8983018) is N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1/C=N\NC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide?
The InChIKey is ISMAHUVSZMNLRW-FBHDLOMBSA-N. The full InChI is InChI=1S/C18H18BrN5O/c1-12-16(10-21-22-18(25)17-8-15(19)9-20-17)13(2)24(23-12)11-14-6-4-3-5-7-14/h3-10,20H,11H2,1-2H3,(H,22,25)/b21-10-.
What are the key properties of N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide?
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 400.28 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 8983018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).