N-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide

C23H21BrN6O — CID 175439765

IUPACN-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1C(C)c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN6O/c1-4-29-21(11-14(2)28-29)22(31)27-23-26-19-12-16(13-25)5-10-20(19)30(23)15(3)17-6-8-18(24)9-7-17/h5-12,15H,4H2,1-3H3,(H,26,27,31)
InChIKeyANBUFTBLQBVTLE-UHFFFAOYSA-N
MW477.37 g/mol
LogP5.06
Rot. Bonds5

About N-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide

N-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 175439765) has the molecular formula C23H21BrN6O and a molecular weight of 477.37 g/mol. Its IUPAC name is N-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID175439765
Molecular FormulaC23H21BrN6O
Molecular Weight477.37 g/mol
Exact Mass476.10
IUPAC NameN-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1C(C)c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN6O/c1-4-29-21(11-14(2)28-29)22(31)27-23-26-19-12-16(13-25)5-10-20(19)30(23)15(3)17-6-8-18(24)9-7-17/h5-12,15H,4H2,1-3H3,(H,26,27,31)
InChIKeyANBUFTBLQBVTLE-UHFFFAOYSA-N
XLogP5.06
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.37
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide (CID 175439765) is N-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1C(C)c1ccc(Br)cc1.
What is the InChIKey of N-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is ANBUFTBLQBVTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN6O/c1-4-29-21(11-14(2)28-29)22(31)27-23-26-19-12-16(13-25)5-10-20(19)30(23)15(3)17-6-8-18(24)9-7-17/h5-12,15H,4H2,1-3H3,(H,26,27,31).
What are the key properties of N-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?
N-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 477.37 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 175439765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).