ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate

C18H22ClFN2O3 — CID 69318654

IUPACethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate
SMILESCCOC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C18H22ClFN2O3/c1-4-24-18(23)8-7-15-10-17(25-12(2)3)21-22(15)11-13-5-6-14(20)9-16(13)19/h5-6,9-10,12H,4,7-8,11H2,1-3H3
InChIKeyDUMQCYHFHQFICA-UHFFFAOYSA-N
MW368.84 g/mol
LogP4.01
Rot. Bonds8

About ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate

ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate (PubChem CID 69318654) has the molecular formula C18H22ClFN2O3 and a molecular weight of 368.84 g/mol. Its IUPAC name is ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate
PubChem CID69318654
Molecular FormulaC18H22ClFN2O3
Molecular Weight368.84 g/mol
Exact Mass368.13
IUPAC Nameethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate
SMILESCCOC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C18H22ClFN2O3/c1-4-24-18(23)8-7-15-10-17(25-12(2)3)21-22(15)11-13-5-6-14(20)9-16(13)19/h5-6,9-10,12H,4,7-8,11H2,1-3H3
InChIKeyDUMQCYHFHQFICA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate (CID 69318654) is ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate is CCOC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(F)cc1Cl.
What is the InChIKey of ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate?
The InChIKey is DUMQCYHFHQFICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O3/c1-4-24-18(23)8-7-15-10-17(25-12(2)3)21-22(15)11-13-5-6-14(20)9-16(13)19/h5-6,9-10,12H,4,7-8,11H2,1-3H3.
What are the key properties of ethyl 3-[1-[(2-chloro-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate?
ethyl 3-[1-[(2-chloro-4-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-4-fluorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propanoate is sourced from PubChem (CID 69318654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).