N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide

C24H23BrN6O — CID 60520216

IUPACN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide
SMILESCc1c(Br)c2ccccc2n1CC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C24H23BrN6O/c1-16-23(25)18-10-5-6-12-21(18)30(16)15-22(32)28-13-7-11-20-19(14-26)24(27)31(29-20)17-8-3-2-4-9-17/h2-6,8-10,12H,7,11,13,15,27H2,1H3,(H,28,32)
InChIKeyXLHIHKABUVPTDM-UHFFFAOYSA-N
MW491.39 g/mol
LogP4.10
Rot. Bonds7

About N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide

N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide (PubChem CID 60520216) has the molecular formula C24H23BrN6O and a molecular weight of 491.39 g/mol. Its IUPAC name is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide
PubChem CID60520216
Molecular FormulaC24H23BrN6O
Molecular Weight491.39 g/mol
Exact Mass490.11
IUPAC NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide
SMILESCc1c(Br)c2ccccc2n1CC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C24H23BrN6O/c1-16-23(25)18-10-5-6-12-21(18)30(16)15-22(32)28-13-7-11-20-19(14-26)24(27)31(29-20)17-8-3-2-4-9-17/h2-6,8-10,12H,7,11,13,15,27H2,1H3,(H,28,32)
InChIKeyXLHIHKABUVPTDM-UHFFFAOYSA-N
XLogP4.10
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide?
The IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide (CID 60520216) is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide.
What is the SMILES notation for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide?
The canonical SMILES for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide is Cc1c(Br)c2ccccc2n1CC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide?
The InChIKey is XLHIHKABUVPTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6O/c1-16-23(25)18-10-5-6-12-21(18)30(16)15-22(32)28-13-7-11-20-19(14-26)24(27)31(29-20)17-8-3-2-4-9-17/h2-6,8-10,12H,7,11,13,15,27H2,1H3,(H,28,32).
What are the key properties of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide?
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide has a molecular weight of 491.39 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide is sourced from PubChem (CID 60520216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).