benzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate

C20H26N2O5 — CID 147679276

IUPACbenzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate
SMILESCOC(=O)CCCCOCCn1nc(C)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C20H26N2O5/c1-16-14-18(20(24)27-15-17-8-4-3-5-9-17)22(21-16)11-13-26-12-7-6-10-19(23)25-2/h3-5,8-9,14H,6-7,10-13,15H2,1-2H3
InChIKeyGOUBPSMSATXXNH-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.91
Rot. Bonds11

About benzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate

benzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate (PubChem CID 147679276) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is benzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate
PubChem CID147679276
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Namebenzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate
SMILESCOC(=O)CCCCOCCn1nc(C)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C20H26N2O5/c1-16-14-18(20(24)27-15-17-8-4-3-5-9-17)22(21-16)11-13-26-12-7-6-10-19(23)25-2/h3-5,8-9,14H,6-7,10-13,15H2,1-2H3
InChIKeyGOUBPSMSATXXNH-UHFFFAOYSA-N
XLogP2.91
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 8-phenylmethoxyoctanoate
CID 562206
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563
(4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate
CID 174878171
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate
CID 100957488
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
5-(1H-imidazol-5-yl)-3-methyl-1-(4-phenylmethoxybutyl)pyrazole
CID 165170452
tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate
CID 163463594
benzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 23657768
benzyl (3R)-3-[2-(5-ethoxycarbonyl-3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
CID 91470476
benzyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 155731050
5-phenylmethoxy-N-(2,4,6-trimethylphenyl)pentanamide
CID 142735482

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of benzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate (CID 147679276) is benzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for benzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for benzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate is COC(=O)CCCCOCCn1nc(C)cc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is GOUBPSMSATXXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-16-14-18(20(24)27-15-17-8-4-3-5-9-17)22(21-16)11-13-26-12-7-6-10-19(23)25-2/h3-5,8-9,14H,6-7,10-13,15H2,1-2H3.
What are the key properties of benzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate?
benzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 2.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 147679276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).