4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride

C15H15ClFN3O3 — CID 19269295

IUPAC4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
SMILESO=C(Cl)CCCNC(=O)c1ccn(COc2ccc(F)cc2)n1
InChIInChI=1S/C15H15ClFN3O3/c16-14(21)2-1-8-18-15(22)13-7-9-20(19-13)10-23-12-5-3-11(17)4-6-12/h3-7,9H,1-2,8,10H2,(H,18,22)
InChIKeyQMRYGGYAPUHLDJ-UHFFFAOYSA-N
MW339.75 g/mol
LogP2.33
Rot. Bonds8

About 4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride

4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride (PubChem CID 19269295) has the molecular formula C15H15ClFN3O3 and a molecular weight of 339.75 g/mol. Its IUPAC name is 4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride.

Molecular Properties

Compound Name4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
PubChem CID19269295
Molecular FormulaC15H15ClFN3O3
Molecular Weight339.75 g/mol
Exact Mass339.08
IUPAC Name4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
SMILESO=C(Cl)CCCNC(=O)c1ccn(COc2ccc(F)cc2)n1
InChIInChI=1S/C15H15ClFN3O3/c16-14(21)2-1-8-18-15(22)13-7-9-20(19-13)10-23-12-5-3-11(17)4-6-12/h3-7,9H,1-2,8,10H2,(H,18,22)
InChIKeyQMRYGGYAPUHLDJ-UHFFFAOYSA-N
XLogP2.33
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[(4-fluorophenoxy)methyl]-N-hexylpyrazole-3-carboxamide
CID 19269231
N-(3-ethoxypropyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269479
1-[(4-fluorophenoxy)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19269246
N-(2,6-dichlorophenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269237
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269254
1-[(4-fluorophenoxy)methyl]-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19269316
N-(4-ethylphenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269256
1-[(4-fluorophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 19269326
N-(5-chloro-2-hydroxyphenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269235
N-(3-methoxypropyl)-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276079
1-[(4-propan-2-ylphenoxy)methyl]-N-propylpyrazole-3-carboxamide
CID 19275922
N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275835

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride?
The IUPAC name of 4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride (CID 19269295) is 4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride.
What is the SMILES notation for 4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride?
The canonical SMILES for 4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride is O=C(Cl)CCCNC(=O)c1ccn(COc2ccc(F)cc2)n1.
What is the InChIKey of 4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride?
The InChIKey is QMRYGGYAPUHLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O3/c16-14(21)2-1-8-18-15(22)13-7-9-20(19-13)10-23-12-5-3-11(17)4-6-12/h3-7,9H,1-2,8,10H2,(H,18,22).
What are the key properties of 4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride?
4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride has a molecular weight of 339.75 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride is sourced from PubChem (CID 19269295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).