4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide

C21H19BrN4O — CID 53196047

IUPAC4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide
SMILESCCn1c(-c2cc(NC(=O)c3ccc(Br)cc3)n[nH]2)c(C)c2ccccc21
InChIInChI=1S/C21H19BrN4O/c1-3-26-18-7-5-4-6-16(18)13(2)20(26)17-12-19(25-24-17)23-21(27)14-8-10-15(22)11-9-14/h4-12H,3H2,1-2H3,(H2,23,24,25,27)
InChIKeyRBCWDGHUNMAIQI-UHFFFAOYSA-N
MW423.31 g/mol
LogP5.37
Rot. Bonds4

About 4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide

4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide (PubChem CID 53196047) has the molecular formula C21H19BrN4O and a molecular weight of 423.31 g/mol. Its IUPAC name is 4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide
PubChem CID53196047
Molecular FormulaC21H19BrN4O
Molecular Weight423.31 g/mol
Exact Mass422.07
IUPAC Name4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide
SMILESCCn1c(-c2cc(NC(=O)c3ccc(Br)cc3)n[nH]2)c(C)c2ccccc21
InChIInChI=1S/C21H19BrN4O/c1-3-26-18-7-5-4-6-16(18)13(2)20(26)17-12-19(25-24-17)23-21(27)14-8-10-15(22)11-9-14/h4-12H,3H2,1-2H3,(H2,23,24,25,27)
InChIKeyRBCWDGHUNMAIQI-UHFFFAOYSA-N
XLogP5.37
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.31
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3,4-diethoxy-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide
CID 53196058
N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 53196029
N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]-2-methylbenzamide
CID 53196042
N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]-2-fluorobenzamide
CID 53196031
N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]-2-thiophen-2-ylacetamide
CID 53196056
4-bromo-N-(5-phenyl-1H-pyrazol-3-yl)benzamide
CID 5330996
4-bromo-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 5330993
4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide
CID 5101007
1-ethyl-3-methyl-N-(5-methyl-2-pyridinyl)indole-2-carboxamide
CID 110501570
1-ethyl-3-methyl-N-(5-methyl-1,2-oxazol-3-yl)indole-2-carboxamide
CID 110501576
4-bromo-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide
CID 110868084
1-ethyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide
CID 110501591

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide (CID 53196047) is 4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide is CCn1c(-c2cc(NC(=O)c3ccc(Br)cc3)n[nH]2)c(C)c2ccccc21.
What is the InChIKey of 4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide?
The InChIKey is RBCWDGHUNMAIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O/c1-3-26-18-7-5-4-6-16(18)13(2)20(26)17-12-19(25-24-17)23-21(27)14-8-10-15(22)11-9-14/h4-12H,3H2,1-2H3,(H2,23,24,25,27).
What are the key properties of 4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide?
4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide has a molecular weight of 423.31 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 53196047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).