ethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate

C18H21N3O3 — CID 84590151

IUPACethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)n(CCC(=O)Nc2ccccc2)n1
InChIInChI=1S/C18H21N3O3/c1-2-24-18(23)15-12-16(13-8-9-13)21(20-15)11-10-17(22)19-14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,19,22)
InChIKeyUBHMZYZZNKEEOB-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.97
Rot. Bonds7

About ethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate

ethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate (PubChem CID 84590151) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate
PubChem CID84590151
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nameethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)n(CCC(=O)Nc2ccccc2)n1
InChIInChI=1S/C18H21N3O3/c1-2-24-18(23)15-12-16(13-8-9-13)21(20-15)11-10-17(22)19-14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,19,22)
InChIKeyUBHMZYZZNKEEOB-UHFFFAOYSA-N
XLogP2.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate (CID 84590151) is ethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate is CCOC(=O)c1cc(C2CC2)n(CCC(=O)Nc2ccccc2)n1.
What is the InChIKey of ethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate?
The InChIKey is UBHMZYZZNKEEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-24-18(23)15-12-16(13-8-9-13)21(20-15)11-10-17(22)19-14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,19,22).
What are the key properties of ethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate?
ethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-anilino-3-oxopropyl)-5-cyclopropylpyrazole-3-carboxylate is sourced from PubChem (CID 84590151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).