ethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate

C15H17N3O4 — CID 141294210

IUPACethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ncccc2COC(C)=O)nc1C
InChIInChI=1S/C15H17N3O4/c1-4-21-15(20)13-8-18(17-10(13)2)14-12(6-5-7-16-14)9-22-11(3)19/h5-8H,4,9H2,1-3H3
InChIKeyIJYUCIZLEHOAIF-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.82
Rot. Bonds5

About ethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate

ethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate (PubChem CID 141294210) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate
PubChem CID141294210
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nameethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ncccc2COC(C)=O)nc1C
InChIInChI=1S/C15H17N3O4/c1-4-21-15(20)13-8-18(17-10(13)2)14-12(6-5-7-16-14)9-22-11(3)19/h5-8H,4,9H2,1-3H3
InChIKeyIJYUCIZLEHOAIF-UHFFFAOYSA-N
XLogP1.82
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate
CID 67167942
ethyl 2-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylate
CID 134954080
1-(3-ethoxycarbonyl-2-pyridinyl)imidazole-4-carboxylic acid
CID 63343432
3-methyl-1-(3-methylsulfonyl-2-pyridinyl)pyrazole-4-carboxylic acid
CID 114599482
ethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate
CID 170108334
1-[3-(cyclopropyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carbaldehyde
CID 58268611
ethyl 3-(2-fluoroethyl)-1-pyrimidin-2-ylpyrazole-4-carboxylate
CID 170337411
ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate
CID 122214946
2-aminopyridine-3-carboxylic acid;ethyl 2-aminopyridine-3-carboxylate
CID 159950577
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
ethyl 3-methyl-1-(5-methyl-2-trimethylstannyl-4-pyridinyl)pyrazole-4-carboxylate
CID 156852721

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate (CID 141294210) is ethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ncccc2COC(C)=O)nc1C.
What is the InChIKey of ethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is IJYUCIZLEHOAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-4-21-15(20)13-8-18(17-10(13)2)14-12(6-5-7-16-14)9-22-11(3)19/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate?
ethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(acetyloxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 141294210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).