1-(3-fluorophenoxy)propan-2-yl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate

C16H18ClFN2O3 — CID 86904893

IUPAC1-(3-fluorophenoxy)propan-2-yl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OC(C)COc2cccc(F)c2)c(C)c1Cl
InChIInChI=1S/C16H18ClFN2O3/c1-10(9-22-14-6-4-5-13(18)7-14)23-15(21)8-20-12(3)16(17)11(2)19-20/h4-7,10H,8-9H2,1-3H3
InChIKeyALBSBQSPRVBSAM-UHFFFAOYSA-N
MW340.78 g/mol
LogP3.30
Rot. Bonds6

About 1-(3-fluorophenoxy)propan-2-yl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate

1-(3-fluorophenoxy)propan-2-yl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate (PubChem CID 86904893) has the molecular formula C16H18ClFN2O3 and a molecular weight of 340.78 g/mol. Its IUPAC name is 1-(3-fluorophenoxy)propan-2-yl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name1-(3-fluorophenoxy)propan-2-yl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate
PubChem CID86904893
Molecular FormulaC16H18ClFN2O3
Molecular Weight340.78 g/mol
Exact Mass340.10
IUPAC Name1-(3-fluorophenoxy)propan-2-yl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OC(C)COc2cccc(F)c2)c(C)c1Cl
InChIInChI=1S/C16H18ClFN2O3/c1-10(9-22-14-6-4-5-13(18)7-14)23-15(21)8-20-12(3)16(17)11(2)19-20/h4-7,10H,8-9H2,1-3H3
InChIKeyALBSBQSPRVBSAM-UHFFFAOYSA-N
XLogP3.30
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenoxy)propan-2-yl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate?
The IUPAC name of 1-(3-fluorophenoxy)propan-2-yl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate (CID 86904893) is 1-(3-fluorophenoxy)propan-2-yl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate.
What is the SMILES notation for 1-(3-fluorophenoxy)propan-2-yl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate?
The canonical SMILES for 1-(3-fluorophenoxy)propan-2-yl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate is Cc1nn(CC(=O)OC(C)COc2cccc(F)c2)c(C)c1Cl.
What is the InChIKey of 1-(3-fluorophenoxy)propan-2-yl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate?
The InChIKey is ALBSBQSPRVBSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O3/c1-10(9-22-14-6-4-5-13(18)7-14)23-15(21)8-20-12(3)16(17)11(2)19-20/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-(3-fluorophenoxy)propan-2-yl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate?
1-(3-fluorophenoxy)propan-2-yl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate has a molecular weight of 340.78 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenoxy)propan-2-yl 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate is sourced from PubChem (CID 86904893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).