methyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate

C16H19ClN2O2 — CID 79220409

IUPACmethyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate
SMILESCCc1nn(-c2ccc(Cl)cc2)c(CC)c1CC(=O)OC
InChIInChI=1S/C16H19ClN2O2/c1-4-14-13(10-16(20)21-3)15(5-2)19(18-14)12-8-6-11(17)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyLMZOSQKTOYIGQD-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.37
Rot. Bonds5

About methyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate

methyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate (PubChem CID 79220409) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is methyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate
PubChem CID79220409
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Namemethyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate
SMILESCCc1nn(-c2ccc(Cl)cc2)c(CC)c1CC(=O)OC
InChIInChI=1S/C16H19ClN2O2/c1-4-14-13(10-16(20)21-3)15(5-2)19(18-14)12-8-6-11(17)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyLMZOSQKTOYIGQD-UHFFFAOYSA-N
XLogP3.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate (CID 79220409) is methyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate is CCc1nn(-c2ccc(Cl)cc2)c(CC)c1CC(=O)OC.
What is the InChIKey of methyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate?
The InChIKey is LMZOSQKTOYIGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-4-14-13(10-16(20)21-3)15(5-2)19(18-14)12-8-6-11(17)7-9-12/h6-9H,4-5,10H2,1-3H3.
What are the key properties of methyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate?
methyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate has a molecular weight of 306.79 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetate is sourced from PubChem (CID 79220409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).