4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride

C11H15ClIN3O2 — CID 19552038

IUPAC4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride
SMILESCc1c(I)cnn1CCC(=O)NCCCC(=O)Cl
InChIInChI=1S/C11H15ClIN3O2/c1-8-9(13)7-15-16(8)6-4-11(18)14-5-2-3-10(12)17/h7H,2-6H2,1H3,(H,14,18)
InChIKeyGBPMTQMRDMULPN-UHFFFAOYSA-N
MW383.62 g/mol
LogP1.85
Rot. Bonds7

About 4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride

4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride (PubChem CID 19552038) has the molecular formula C11H15ClIN3O2 and a molecular weight of 383.62 g/mol. Its IUPAC name is 4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride.

Molecular Properties

Compound Name4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride
PubChem CID19552038
Molecular FormulaC11H15ClIN3O2
Molecular Weight383.62 g/mol
Exact Mass382.99
IUPAC Name4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride
SMILESCc1c(I)cnn1CCC(=O)NCCCC(=O)Cl
InChIInChI=1S/C11H15ClIN3O2/c1-8-9(13)7-15-16(8)6-4-11(18)14-5-2-3-10(12)17/h7H,2-6H2,1H3,(H,14,18)
InChIKeyGBPMTQMRDMULPN-UHFFFAOYSA-N
XLogP1.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.62
LogP ≤ 51.85
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19551972
4-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride
CID 19552342
3-(4-iodo-5-methylpyrazol-1-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 19552223
N-cyclopropyl-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19551987
4-[3-(4-bromopyrazol-1-yl)propanoylamino]butanoyl chloride
CID 19561719
3-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19554002
4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride
CID 19522471
N-(4-cyano-1-methylpyrazol-5-yl)-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552207
N-(3-chloro-2-methylphenyl)-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19551954
4-[(1,5-dimethylpyrazole-4-carbonyl)amino]butanoyl chloride
CID 19473967
4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride
CID 19554162
3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide
CID 19541656

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride?
The IUPAC name of 4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride (CID 19552038) is 4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride.
What is the SMILES notation for 4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride?
The canonical SMILES for 4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride is Cc1c(I)cnn1CCC(=O)NCCCC(=O)Cl.
What is the InChIKey of 4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride?
The InChIKey is GBPMTQMRDMULPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClIN3O2/c1-8-9(13)7-15-16(8)6-4-11(18)14-5-2-3-10(12)17/h7H,2-6H2,1H3,(H,14,18).
What are the key properties of 4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride?
4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride has a molecular weight of 383.62 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-iodo-5-methylpyrazol-1-yl)propanoylamino]butanoyl chloride is sourced from PubChem (CID 19552038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).