4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate

C20H26N2O4 — CID 42727200

IUPAC4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate
SMILESCCOC(=O)CCC(=O)Oc1cc(C(C)C)nn1-c1ccc(C)cc1C
InChIInChI=1S/C20H26N2O4/c1-6-25-19(23)9-10-20(24)26-18-12-16(13(2)3)21-22(18)17-8-7-14(4)11-15(17)5/h7-8,11-13H,6,9-10H2,1-5H3
InChIKeyXGOZGFGANBXIMJ-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.86
Rot. Bonds7

About 4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate

4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate (PubChem CID 42727200) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate.

Molecular Properties

Compound Name4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate
PubChem CID42727200
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate
SMILESCCOC(=O)CCC(=O)Oc1cc(C(C)C)nn1-c1ccc(C)cc1C
InChIInChI=1S/C20H26N2O4/c1-6-25-19(23)9-10-20(24)26-18-12-16(13(2)3)21-22(18)17-8-7-14(4)11-15(17)5/h7-8,11-13H,6,9-10H2,1-5H3
InChIKeyXGOZGFGANBXIMJ-UHFFFAOYSA-N
XLogP3.86
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate
CID 42727198
[1-(2,4-dimethylphenyl)-3-propylpyrazol-5-yl] 4-methylbenzoate
CID 770801
[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
CID 42727351
[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate
CID 42727250
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate
CID 3963570
ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
CID 100785757
ethyl 2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]propanoate
CID 16846737
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate
CID 7532902
ethyl 4-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl-propylamino]-4-oxobutanoate
CID 42720528
[1-(2,4-dimethylphenyl)-3-propylpyrazol-5-yl] 2,4-dimethoxybenzoate
CID 1061666

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate?
The IUPAC name of 4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate (CID 42727200) is 4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate.
What is the SMILES notation for 4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate?
The canonical SMILES for 4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate is CCOC(=O)CCC(=O)Oc1cc(C(C)C)nn1-c1ccc(C)cc1C.
What is the InChIKey of 4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate?
The InChIKey is XGOZGFGANBXIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-6-25-19(23)9-10-20(24)26-18-12-16(13(2)3)21-22(18)17-8-7-14(4)11-15(17)5/h7-8,11-13H,6,9-10H2,1-5H3.
What are the key properties of 4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate?
4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate has a molecular weight of 358.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 1-O-ethyl butanedioate is sourced from PubChem (CID 42727200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).