methyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate

C16H22N4O4 — CID 163748875

IUPACmethyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate
SMILESCCn1ncc(C(=O)OCCCn2cc(C(=O)OC)c(C)n2)c1C
InChIInChI=1S/C16H22N4O4/c1-5-20-12(3)13(9-17-20)16(22)24-8-6-7-19-10-14(11(2)18-19)15(21)23-4/h9-10H,5-8H2,1-4H3
InChIKeyLOGRBOHYXUTXLK-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.75
Rot. Bonds7

About methyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate

methyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate (PubChem CID 163748875) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate
PubChem CID163748875
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Namemethyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate
SMILESCCn1ncc(C(=O)OCCCn2cc(C(=O)OC)c(C)n2)c1C
InChIInChI=1S/C16H22N4O4/c1-5-20-12(3)13(9-17-20)16(22)24-8-6-7-19-10-14(11(2)18-19)15(21)23-4/h9-10H,5-8H2,1-4H3
InChIKeyLOGRBOHYXUTXLK-UHFFFAOYSA-N
XLogP1.75
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-ethyl-3-methylpyrazole-4-carboxylate;methyl 1-ethyl-5-methylpyrazole-4-carboxylate
CID 158388301
methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287
ethyl 5-amino-1-(3-methoxypropyl)pyrazole-4-carboxylate
CID 67020934
ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate
CID 63235032
ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 23088347
3-methyl-1-octylpyrazole-4-carboxylic acid
CID 14277915
ethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate
CID 58127856
ethyl 1-methyl-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]pyrazole-4-carboxylate
CID 116630254
ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate
CID 164523037
1-ethyl-3-methylpyrazole-4-carbohydrazide
CID 46318394
ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate
CID 145301693
(1-ethyl-5-methylpyrazol-4-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19478179

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate (CID 163748875) is methyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate is CCn1ncc(C(=O)OCCCn2cc(C(=O)OC)c(C)n2)c1C.
What is the InChIKey of methyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is LOGRBOHYXUTXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-5-20-12(3)13(9-17-20)16(22)24-8-6-7-19-10-14(11(2)18-19)15(21)23-4/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate?
methyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 163748875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).