(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate

C21H21ClN2O4 — CID 9194177

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
SMILESCCOc1ccccc1OCC(=O)OCc1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C21H21ClN2O4/c1-3-26-18-11-7-8-12-19(18)27-14-20(25)28-13-17-15(2)23-24(21(17)22)16-9-5-4-6-10-16/h4-12H,3,13-14H2,1-2H3
InChIKeyNSKCDBKETLHJKC-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.36
Rot. Bonds8

About (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate (PubChem CID 9194177) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
PubChem CID9194177
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
SMILESCCOc1ccccc1OCC(=O)OCc1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C21H21ClN2O4/c1-3-26-18-11-7-8-12-19(18)27-14-20(25)28-13-17-15(2)23-24(21(17)22)16-9-5-4-6-10-16/h4-12H,3,13-14H2,1-2H3
InChIKeyNSKCDBKETLHJKC-UHFFFAOYSA-N
XLogP4.36
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 2-(5-chloro-1,3-diphenylpyrazol-4-yl)acetate
CID 54099322
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(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate (CID 9194177) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate is CCOc1ccccc1OCC(=O)OCc1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate?
The InChIKey is NSKCDBKETLHJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-3-26-18-11-7-8-12-19(18)27-14-20(25)28-13-17-15(2)23-24(21(17)22)16-9-5-4-6-10-16/h4-12H,3,13-14H2,1-2H3.
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate has a molecular weight of 400.86 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate is sourced from PubChem (CID 9194177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).