N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide

C20H14BrCl2N5O — CID 135411528

IUPACN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H14BrCl2N5O/c21-14-2-4-18-16(7-14)13(9-24-18)10-25-26-20(29)19-5-6-28(27-19)11-12-1-3-15(22)8-17(12)23/h1-10,24H,11H2,(H,26,29)/b25-10+
InChIKeyOXXUSKGGXZKEPO-KIBLKLHPSA-N
MW491.18 g/mol
LogP5.25
Rot. Bonds5

About N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide

N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 135411528) has the molecular formula C20H14BrCl2N5O and a molecular weight of 491.18 g/mol. Its IUPAC name is N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
PubChem CID135411528
Molecular FormulaC20H14BrCl2N5O
Molecular Weight491.18 g/mol
Exact Mass488.98
IUPAC NameN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H14BrCl2N5O/c21-14-2-4-18-16(7-14)13(9-24-18)10-25-26-20(29)19-5-6-28(27-19)11-12-1-3-15(22)8-17(12)23/h1-10,24H,11H2,(H,26,29)/b25-10+
InChIKeyOXXUSKGGXZKEPO-KIBLKLHPSA-N
XLogP5.25
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.18
LogP ≤ 55.25
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide (CID 135411528) is N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide is O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is OXXUSKGGXZKEPO-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H14BrCl2N5O/c21-14-2-4-18-16(7-14)13(9-24-18)10-25-26-20(29)19-5-6-28(27-19)11-12-1-3-15(22)8-17(12)23/h1-10,24H,11H2,(H,26,29)/b25-10+.
What are the key properties of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide?
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 491.18 g/mol, XLogP of 5.25, 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-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 135411528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).