2-(4-bromopyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)propanamide

C12H16BrN5O — CID 45153800

IUPAC2-(4-bromopyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)propanamide
SMILESCC(C(=O)NCCCn1ccnc1)n1cc(Br)cn1
InChIInChI=1S/C12H16BrN5O/c1-10(18-8-11(13)7-16-18)12(19)15-3-2-5-17-6-4-14-9-17/h4,6-10H,2-3,5H2,1H3,(H,15,19)
InChIKeyIXUYCMJBJDUWRD-UHFFFAOYSA-N
MW326.20 g/mol
LogP1.61
Rot. Bonds6

About 2-(4-bromopyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)propanamide

2-(4-bromopyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)propanamide (PubChem CID 45153800) has the molecular formula C12H16BrN5O and a molecular weight of 326.20 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)propanamide.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)propanamide
PubChem CID45153800
Molecular FormulaC12H16BrN5O
Molecular Weight326.20 g/mol
Exact Mass325.05
IUPAC Name2-(4-bromopyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)propanamide
SMILESCC(C(=O)NCCCn1ccnc1)n1cc(Br)cn1
InChIInChI=1S/C12H16BrN5O/c1-10(18-8-11(13)7-16-18)12(19)15-3-2-5-17-6-4-14-9-17/h4,6-10H,2-3,5H2,1H3,(H,15,19)
InChIKeyIXUYCMJBJDUWRD-UHFFFAOYSA-N
XLogP1.61
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-bromopyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)propanamide?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)propanamide (CID 45153800) is 2-(4-bromopyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)propanamide.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)propanamide?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)propanamide is CC(C(=O)NCCCn1ccnc1)n1cc(Br)cn1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)propanamide?
The InChIKey is IXUYCMJBJDUWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O/c1-10(18-8-11(13)7-16-18)12(19)15-3-2-5-17-6-4-14-9-17/h4,6-10H,2-3,5H2,1H3,(H,15,19).
What are the key properties of 2-(4-bromopyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)propanamide?
2-(4-bromopyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)propanamide has a molecular weight of 326.20 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-N-(3-imidazol-1-ylpropyl)propanamide is sourced from PubChem (CID 45153800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).