4-[3-(dimethylamino)propoxy]-1-(4-fluorophenyl)pyrazole-3-carbonyl chloride

C15H17ClFN3O2 — CID 87073658

IUPAC4-[3-(dimethylamino)propoxy]-1-(4-fluorophenyl)pyrazole-3-carbonyl chloride
SMILESCN(C)CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Cl
InChIInChI=1S/C15H17ClFN3O2/c1-19(2)8-3-9-22-13-10-20(18-14(13)15(16)21)12-6-4-11(17)5-7-12/h4-7,10H,3,8-9H2,1-2H3
InChIKeyMLKQCFOVPKMACN-UHFFFAOYSA-N
MW325.77 g/mol
LogP2.72
Rot. Bonds7

About 4-[3-(dimethylamino)propoxy]-1-(4-fluorophenyl)pyrazole-3-carbonyl chloride

4-[3-(dimethylamino)propoxy]-1-(4-fluorophenyl)pyrazole-3-carbonyl chloride (PubChem CID 87073658) has the molecular formula C15H17ClFN3O2 and a molecular weight of 325.77 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]-1-(4-fluorophenyl)pyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name4-[3-(dimethylamino)propoxy]-1-(4-fluorophenyl)pyrazole-3-carbonyl chloride
PubChem CID87073658
Molecular FormulaC15H17ClFN3O2
Molecular Weight325.77 g/mol
Exact Mass325.10
IUPAC Name4-[3-(dimethylamino)propoxy]-1-(4-fluorophenyl)pyrazole-3-carbonyl chloride
SMILESCN(C)CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Cl
InChIInChI=1S/C15H17ClFN3O2/c1-19(2)8-3-9-22-13-10-20(18-14(13)15(16)21)12-6-4-11(17)5-7-12/h4-7,10H,3,8-9H2,1-2H3
InChIKeyMLKQCFOVPKMACN-UHFFFAOYSA-N
XLogP2.72
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 52.72
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propoxy]-1-(4-fluorophenyl)pyrazole-3-carbonyl chloride?
The IUPAC name of 4-[3-(dimethylamino)propoxy]-1-(4-fluorophenyl)pyrazole-3-carbonyl chloride (CID 87073658) is 4-[3-(dimethylamino)propoxy]-1-(4-fluorophenyl)pyrazole-3-carbonyl chloride.
What is the SMILES notation for 4-[3-(dimethylamino)propoxy]-1-(4-fluorophenyl)pyrazole-3-carbonyl chloride?
The canonical SMILES for 4-[3-(dimethylamino)propoxy]-1-(4-fluorophenyl)pyrazole-3-carbonyl chloride is CN(C)CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Cl.
What is the InChIKey of 4-[3-(dimethylamino)propoxy]-1-(4-fluorophenyl)pyrazole-3-carbonyl chloride?
The InChIKey is MLKQCFOVPKMACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O2/c1-19(2)8-3-9-22-13-10-20(18-14(13)15(16)21)12-6-4-11(17)5-7-12/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)propoxy]-1-(4-fluorophenyl)pyrazole-3-carbonyl chloride?
4-[3-(dimethylamino)propoxy]-1-(4-fluorophenyl)pyrazole-3-carbonyl chloride has a molecular weight of 325.77 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propoxy]-1-(4-fluorophenyl)pyrazole-3-carbonyl chloride is sourced from PubChem (CID 87073658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).