N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide

C20H15BrClN5O — CID 135411445

IUPACN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H15BrClN5O/c21-15-3-6-18-17(9-15)14(10-23-18)11-24-25-20(28)19-7-8-27(26-19)12-13-1-4-16(22)5-2-13/h1-11,23H,12H2,(H,25,28)/b24-11+
InChIKeyRFMFFQQHSHUMAP-BHGWPJFGSA-N
MW456.73 g/mol
LogP4.59
Rot. Bonds5

About N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide

N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 135411445) has the molecular formula C20H15BrClN5O and a molecular weight of 456.73 g/mol. Its IUPAC name is N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
PubChem CID135411445
Molecular FormulaC20H15BrClN5O
Molecular Weight456.73 g/mol
Exact Mass455.01
IUPAC NameN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H15BrClN5O/c21-15-3-6-18-17(9-15)14(10-23-18)11-24-25-20(28)19-7-8-27(26-19)12-13-1-4-16(22)5-2-13/h1-11,23H,12H2,(H,25,28)/b24-11+
InChIKeyRFMFFQQHSHUMAP-BHGWPJFGSA-N
XLogP4.59
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.73
LogP ≤ 54.59
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-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide (CID 135411445) is N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide is O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is RFMFFQQHSHUMAP-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H15BrClN5O/c21-15-3-6-18-17(9-15)14(10-23-18)11-24-25-20(28)19-7-8-27(26-19)12-13-1-4-16(22)5-2-13/h1-11,23H,12H2,(H,25,28)/b24-11+.
What are the key properties of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide?
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 456.73 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 135411445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).