4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride

C10H13BrClN3O2 — CID 19561719

IUPAC4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride
SMILESO=C(Cl)CCCNC(=O)CCn1cc(Br)cn1
InChIInChI=1S/C10H13BrClN3O2/c11-8-6-14-15(7-8)5-3-10(17)13-4-1-2-9(12)16/h6-7H,1-5H2,(H,13,17)
InChIKeyRNMWRHBVKVLEJC-UHFFFAOYSA-N
MW322.59 g/mol
LogP1.70
Rot. Bonds7

About 4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride

4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride (PubChem CID 19561719) has the molecular formula C10H13BrClN3O2 and a molecular weight of 322.59 g/mol. Its IUPAC name is 4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride.

Molecular Properties

Compound Name4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride
PubChem CID19561719
Molecular FormulaC10H13BrClN3O2
Molecular Weight322.59 g/mol
Exact Mass320.99
IUPAC Name4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride
SMILESO=C(Cl)CCCNC(=O)CCn1cc(Br)cn1
InChIInChI=1S/C10H13BrClN3O2/c11-8-6-14-15(7-8)5-3-10(17)13-4-1-2-9(12)16/h6-7H,1-5H2,(H,13,17)
InChIKeyRNMWRHBVKVLEJC-UHFFFAOYSA-N
XLogP1.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromopyrazol-1-yl)-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide
CID 19297618
3-(4-bromopyrazol-1-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 19561890
4-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride
CID 19552342
N-butyl-3-(4-chloropyrazol-1-yl)propanamide
CID 19539689
4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride
CID 19552038
3-(4-chloropyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]propanamide
CID 19283459
3-(4-bromopyrazol-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]propanamide
CID 19561684
3-(4-bromopyrazol-1-yl)-N-(3,4-dichlorophenyl)propanamide
CID 19561665
1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea
CID 19334000
N-[3-(4-bromopyrazol-1-yl)propyl]-2-(4-chlorophenoxy)acetamide
CID 19295830
3-(4-bromopyrazol-1-yl)-N-(2-hydroxyphenyl)propanamide
CID 19561636
3-(4-bromopyrazol-1-yl)-N-cyclohexylpropanamide
CID 19561744

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride?
The IUPAC name of 4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride (CID 19561719) is 4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride.
What is the SMILES notation for 4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride?
The canonical SMILES for 4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride is O=C(Cl)CCCNC(=O)CCn1cc(Br)cn1.
What is the InChIKey of 4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride?
The InChIKey is RNMWRHBVKVLEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClN3O2/c11-8-6-14-15(7-8)5-3-10(17)13-4-1-2-9(12)16/h6-7H,1-5H2,(H,13,17).
What are the key properties of 4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride?
4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride has a molecular weight of 322.59 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride is sourced from PubChem (CID 19561719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).