ethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate

C18H22ClFN2O3 — CID 69315121

IUPACethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate
SMILESCCOC(=O)CCc1cc(OC(C)C)nn1Cc1c(F)cccc1Cl
InChIInChI=1S/C18H22ClFN2O3/c1-4-24-18(23)9-8-13-10-17(25-12(2)3)21-22(13)11-14-15(19)6-5-7-16(14)20/h5-7,10,12H,4,8-9,11H2,1-3H3
InChIKeyISNSJLMCGWPVGM-UHFFFAOYSA-N
MW368.84 g/mol
LogP4.01
Rot. Bonds8

About ethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate

ethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate (PubChem CID 69315121) has the molecular formula C18H22ClFN2O3 and a molecular weight of 368.84 g/mol. Its IUPAC name is ethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate
PubChem CID69315121
Molecular FormulaC18H22ClFN2O3
Molecular Weight368.84 g/mol
Exact Mass368.13
IUPAC Nameethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate
SMILESCCOC(=O)CCc1cc(OC(C)C)nn1Cc1c(F)cccc1Cl
InChIInChI=1S/C18H22ClFN2O3/c1-4-24-18(23)9-8-13-10-17(25-12(2)3)21-22(13)11-14-15(19)6-5-7-16(14)20/h5-7,10,12H,4,8-9,11H2,1-3H3
InChIKeyISNSJLMCGWPVGM-UHFFFAOYSA-N
XLogP4.01
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate with MolForge

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Related Compounds

ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate
CID 69318654
ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
CID 100785113
ethyl 2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 2767597
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]cyclopropanecarboxamide
CID 19335415
ethyl 3-(2-amino-6-fluorophenyl)propanoate
CID 174546302
3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid
CID 69314543
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propan-1-amine
CID 68551919
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide
CID 19335401
ethyl 3-(2-fluoro-6-methoxyphenyl)propanoate
CID 134640472
ethyl 3-(2-chloro-6-methoxyphenyl)propanoate
CID 134632461
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 46628263

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate (CID 69315121) is ethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate is CCOC(=O)CCc1cc(OC(C)C)nn1Cc1c(F)cccc1Cl.
What is the InChIKey of ethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate?
The InChIKey is ISNSJLMCGWPVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O3/c1-4-24-18(23)9-8-13-10-17(25-12(2)3)21-22(13)11-14-15(19)6-5-7-16(14)20/h5-7,10,12H,4,8-9,11H2,1-3H3.
What are the key properties of ethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate?
ethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate has a molecular weight of 368.84 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate is sourced from PubChem (CID 69315121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).