ethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate

C12H17N3O3 — CID 79139119

IUPACethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)Cc1ccn[nH]1
InChIInChI=1S/C12H17N3O3/c1-2-18-12(17)10-4-3-7-15(10)11(16)8-9-5-6-13-14-9/h5-6,10H,2-4,7-8H2,1H3,(H,13,14)
InChIKeyMTJNSLYLSSWXGX-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.51
Rot. Bonds4

About ethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate

ethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 79139119) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate
PubChem CID79139119
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)Cc1ccn[nH]1
InChIInChI=1S/C12H17N3O3/c1-2-18-12(17)10-4-3-7-15(10)11(16)8-9-5-6-13-14-9/h5-6,10H,2-4,7-8H2,1H3,(H,13,14)
InChIKeyMTJNSLYLSSWXGX-UHFFFAOYSA-N
XLogP0.51
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate
CID 62591032
ethyl 1-[2-(cyclohexen-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 55214318
1-(3-aminopiperidin-1-yl)-2-(1H-pyrazol-5-yl)ethanone
CID 112530943
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 55005582
ethyl 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylate
CID 78915899
1-[6-(2-ethoxycarbonylpyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 22398183
ethyl 1-[2-(4-aminopyrazol-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 55005608
ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 57027545
ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-2-carboxylate
CID 75925786

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate (CID 79139119) is ethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)Cc1ccn[nH]1.
What is the InChIKey of ethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is MTJNSLYLSSWXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-18-12(17)10-4-3-7-15(10)11(16)8-9-5-6-13-14-9/h5-6,10H,2-4,7-8H2,1H3,(H,13,14).
What are the key properties of ethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate?
ethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 79139119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).