N-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide

C20H15BrFN5O — CID 3406265

IUPACN-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccccc2F)n1
InChIInChI=1S/C20H15BrFN5O/c21-15-5-6-18-16(9-15)14(10-23-18)11-24-25-20(28)19-7-8-27(26-19)12-13-3-1-2-4-17(13)22/h1-11,23H,12H2,(H,25,28)
InChIKeyRYURSQUNVCINDW-UHFFFAOYSA-N
MW440.28 g/mol
LogP4.08
Rot. Bonds5

About N-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide

N-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 3406265) has the molecular formula C20H15BrFN5O and a molecular weight of 440.28 g/mol. Its IUPAC name is N-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
PubChem CID3406265
Molecular FormulaC20H15BrFN5O
Molecular Weight440.28 g/mol
Exact Mass439.04
IUPAC NameN-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccccc2F)n1
InChIInChI=1S/C20H15BrFN5O/c21-15-5-6-18-16(9-15)14(10-23-18)11-24-25-20(28)19-7-8-27(26-19)12-13-3-1-2-4-17(13)22/h1-11,23H,12H2,(H,25,28)
InChIKeyRYURSQUNVCINDW-UHFFFAOYSA-N
XLogP4.08
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 54.08
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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Related Compounds

N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]pyridine-2-carboxamide
CID 135439858
4-Bromo-benzoic acid (1H-indol-3-ylmethylene)-hydrazide
CID 135458690
N'-[(E)-1H-indol-3-ylmethylidene]-1H-pyrazole-3-carbohydrazide
CID 135510250
(E)-N'-((1H-indol-3-yl)methylene)-3-isopropyl-1H-pyrazole-5-carbohydrazide
CID 135642422
N'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]-1H-indole-3-carbohydrazide
CID 6875058
1-[(4-Fluorophenyl)methyl]-3-(1-propylindol-3-yl)pyrazole-5-carbohydrazide
CID 56649530
5-Biphenyl-4-yl-2H-pyrazole-3-carboxylic acid (1H-indol-3-ylmethylene)-hydrazide
CID 135501767
N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-1H-indole-3-carbohydrazide
CID 5412211
N'-[(5-bromo-1H-indol-3-yl)methylene]isonicotinohydrazide
CID 135411494
N'-[(5-bromo-1H-indol-3-yl)methylene]-1-(2,4-dichlorobenzyl)-1H-pyrazole-3-carbohydrazide
CID 135411528
1-(4-chlorobenzyl)-N'-(1H-indol-3-ylmethylene)-1H-pyrazole-3-carbohydrazide
CID 135411603
N-((1E)-2-indol-3-yl-1-azavinyl)(3-naphthylpyrazol-5-yl)carboxamide
CID 135517142

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide (CID 3406265) is N-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide is O=C(NN=Cc1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccccc2F)n1.
What is the InChIKey of N-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is RYURSQUNVCINDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN5O/c21-15-5-6-18-16(9-15)14(10-23-18)11-24-25-20(28)19-7-8-27(26-19)12-13-3-1-2-4-17(13)22/h1-11,23H,12H2,(H,25,28).
What are the key properties of N-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide?
N-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 440.28 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1H-indol-3-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 3406265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).