[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate

C21H20N2O5 — CID 25379932

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2cnn(-c3ccccc3)c2C)c1
InChIInChI=1S/C21H20N2O5/c1-14-18(12-22-23(14)15-7-5-4-6-8-15)21(25)28-13-19(24)17-11-16(26-2)9-10-20(17)27-3/h4-12H,13H2,1-3H3
InChIKeyBTHGBQVQCVLEOF-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.24
Rot. Bonds7

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 25379932) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID25379932
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2cnn(-c3ccccc3)c2C)c1
InChIInChI=1S/C21H20N2O5/c1-14-18(12-22-23(14)15-7-5-4-6-8-15)21(25)28-13-19(24)17-11-16(26-2)9-10-20(17)27-3/h4-12H,13H2,1-3H3
InChIKeyBTHGBQVQCVLEOF-UHFFFAOYSA-N
XLogP3.24
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7628154
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-chlorobenzoate
CID 2096696
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431484
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7875123
[2-(2-methoxyphenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 18155883
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] furan-2-carboxylate
CID 2456748
1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1154690
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 42925864
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661852
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645401
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587102

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate (CID 25379932) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate is COc1ccc(OC)c(C(=O)COC(=O)c2cnn(-c3ccccc3)c2C)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is BTHGBQVQCVLEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-14-18(12-22-23(14)15-7-5-4-6-8-15)21(25)28-13-19(24)17-11-16(26-2)9-10-20(17)27-3/h4-12H,13H2,1-3H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 25379932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).