N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide

C15H16IN5O — CID 91956165

IUPACN-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide
SMILESO=C(Cn1cc(I)cn1)NCCCn1cnc2ccccc21
InChIInChI=1S/C15H16IN5O/c16-12-8-19-21(9-12)10-15(22)17-6-3-7-20-11-18-13-4-1-2-5-14(13)20/h1-2,4-5,8-9,11H,3,6-7,10H2,(H,17,22)
InChIKeyBQCSLUDLDZMDHV-UHFFFAOYSA-N
MW409.23 g/mol
LogP2.04
Rot. Bonds6

About N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide

N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide (PubChem CID 91956165) has the molecular formula C15H16IN5O and a molecular weight of 409.23 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide
PubChem CID91956165
Molecular FormulaC15H16IN5O
Molecular Weight409.23 g/mol
Exact Mass409.04
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide
SMILESO=C(Cn1cc(I)cn1)NCCCn1cnc2ccccc21
InChIInChI=1S/C15H16IN5O/c16-12-8-19-21(9-12)10-15(22)17-6-3-7-20-11-18-13-4-1-2-5-14(13)20/h1-2,4-5,8-9,11H,3,6-7,10H2,(H,17,22)
InChIKeyBQCSLUDLDZMDHV-UHFFFAOYSA-N
XLogP2.04
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
N-[3-(benzimidazol-1-yl)propyl]-2,6-difluorobenzamide
CID 86912487
N-[3-(benzimidazol-1-yl)propyl]-2-propan-2-yloxyacetamide
CID 47412640
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
N-[3-(benzimidazol-1-yl)propyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119834602
N-[3-(benzimidazol-1-yl)propyl]-2-(2-fluorophenoxy)acetamide
CID 51214747
(E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid
CID 60940726
2-(benzimidazol-1-yl)-N-propylacetamide
CID 17028466
N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 51215395
2-amino-N-[3-(benzimidazol-1-yl)propyl]-3-methylbutanamide
CID 61247629
4-amino-N-[3-(benzimidazol-1-yl)propyl]-3-methoxybutanamide;dihydrochloride
CID 120594808
1-amino-N-[3-(benzimidazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 61250242

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide (CID 91956165) is N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide is O=C(Cn1cc(I)cn1)NCCCn1cnc2ccccc21.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide?
The InChIKey is BQCSLUDLDZMDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN5O/c16-12-8-19-21(9-12)10-15(22)17-6-3-7-20-11-18-13-4-1-2-5-14(13)20/h1-2,4-5,8-9,11H,3,6-7,10H2,(H,17,22).
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide?
N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide has a molecular weight of 409.23 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide is sourced from PubChem (CID 91956165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).