N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-7-bromo-1-benzofuran-2-carboxamide

C22H17BrFN5O2 — CID 46453784

IUPACN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-7-bromo-1-benzofuran-2-carboxamide
SMILESN#Cc1c(CCCNC(=O)c2cc3cccc(Br)c3o2)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C22H17BrFN5O2/c23-17-4-1-3-13-11-19(31-20(13)17)22(30)27-10-2-5-18-16(12-25)21(26)29(28-18)15-8-6-14(24)7-9-15/h1,3-4,6-9,11H,2,5,10,26H2,(H,27,30)
InChIKeyOOBLJCIXNFDXAL-UHFFFAOYSA-N
MW482.31 g/mol
LogP4.34
Rot. Bonds6

About N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-7-bromo-1-benzofuran-2-carboxamide

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-7-bromo-1-benzofuran-2-carboxamide (PubChem CID 46453784) has the molecular formula C22H17BrFN5O2 and a molecular weight of 482.31 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-7-bromo-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-7-bromo-1-benzofuran-2-carboxamide
PubChem CID46453784
Molecular FormulaC22H17BrFN5O2
Molecular Weight482.31 g/mol
Exact Mass481.05
IUPAC NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-7-bromo-1-benzofuran-2-carboxamide
SMILESN#Cc1c(CCCNC(=O)c2cc3cccc(Br)c3o2)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C22H17BrFN5O2/c23-17-4-1-3-13-11-19(31-20(13)17)22(30)27-10-2-5-18-16(12-25)21(26)29(28-18)15-8-6-14(24)7-9-15/h1,3-4,6-9,11H,2,5,10,26H2,(H,27,30)
InChIKeyOOBLJCIXNFDXAL-UHFFFAOYSA-N
XLogP4.34
TPSA109.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.31
LogP ≤ 54.34
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-(4-fluorophenyl)pyrazol-3-yl]propyl]-7-bromo-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-7-bromo-1-benzofuran-2-carboxamide (CID 46453784) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-7-bromo-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-7-bromo-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-7-bromo-1-benzofuran-2-carboxamide is N#Cc1c(CCCNC(=O)c2cc3cccc(Br)c3o2)nn(-c2ccc(F)cc2)c1N.
What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-7-bromo-1-benzofuran-2-carboxamide?
The InChIKey is OOBLJCIXNFDXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN5O2/c23-17-4-1-3-13-11-19(31-20(13)17)22(30)27-10-2-5-18-16(12-25)21(26)29(28-18)15-8-6-14(24)7-9-15/h1,3-4,6-9,11H,2,5,10,26H2,(H,27,30).
What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-7-bromo-1-benzofuran-2-carboxamide?
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-7-bromo-1-benzofuran-2-carboxamide has a molecular weight of 482.31 g/mol, XLogP of 4.34, 6 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-(4-fluorophenyl)pyrazol-3-yl]propyl]-7-bromo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 46453784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).