ethyl 1-(2-hydroxy-2-phenylethyl)-5-(pyrrolidine-1-carbonylamino)pyrazole-4-carboxylate

C19H24N4O4 — CID 16747856

IUPACethyl 1-(2-hydroxy-2-phenylethyl)-5-(pyrrolidine-1-carbonylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)N1CCCC1
InChIInChI=1S/C19H24N4O4/c1-2-27-18(25)15-12-20-23(13-16(24)14-8-4-3-5-9-14)17(15)21-19(26)22-10-6-7-11-22/h3-5,8-9,12,16,24H,2,6-7,10-11,13H2,1H3,(H,21,26)
InChIKeyIUWAKJWGDLUTGI-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.42
Rot. Bonds6

About ethyl 1-(2-hydroxy-2-phenylethyl)-5-(pyrrolidine-1-carbonylamino)pyrazole-4-carboxylate

ethyl 1-(2-hydroxy-2-phenylethyl)-5-(pyrrolidine-1-carbonylamino)pyrazole-4-carboxylate (PubChem CID 16747856) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is ethyl 1-(2-hydroxy-2-phenylethyl)-5-(pyrrolidine-1-carbonylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxy-2-phenylethyl)-5-(pyrrolidine-1-carbonylamino)pyrazole-4-carboxylate
PubChem CID16747856
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Nameethyl 1-(2-hydroxy-2-phenylethyl)-5-(pyrrolidine-1-carbonylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)N1CCCC1
InChIInChI=1S/C19H24N4O4/c1-2-27-18(25)15-12-20-23(13-16(24)14-8-4-3-5-9-14)17(15)21-19(26)22-10-6-7-11-22/h3-5,8-9,12,16,24H,2,6-7,10-11,13H2,1H3,(H,21,26)
InChIKeyIUWAKJWGDLUTGI-UHFFFAOYSA-N
XLogP2.42
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-hydroxy-2-phenylethyl)-5-(pyrrolidine-1-carbonylamino)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxy-2-phenylethyl)-5-(pyrrolidine-1-carbonylamino)pyrazole-4-carboxylate (CID 16747856) is ethyl 1-(2-hydroxy-2-phenylethyl)-5-(pyrrolidine-1-carbonylamino)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxy-2-phenylethyl)-5-(pyrrolidine-1-carbonylamino)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxy-2-phenylethyl)-5-(pyrrolidine-1-carbonylamino)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)N1CCCC1.
What is the InChIKey of ethyl 1-(2-hydroxy-2-phenylethyl)-5-(pyrrolidine-1-carbonylamino)pyrazole-4-carboxylate?
The InChIKey is IUWAKJWGDLUTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-2-27-18(25)15-12-20-23(13-16(24)14-8-4-3-5-9-14)17(15)21-19(26)22-10-6-7-11-22/h3-5,8-9,12,16,24H,2,6-7,10-11,13H2,1H3,(H,21,26).
What are the key properties of ethyl 1-(2-hydroxy-2-phenylethyl)-5-(pyrrolidine-1-carbonylamino)pyrazole-4-carboxylate?
ethyl 1-(2-hydroxy-2-phenylethyl)-5-(pyrrolidine-1-carbonylamino)pyrazole-4-carboxylate has a molecular weight of 372.43 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxy-2-phenylethyl)-5-(pyrrolidine-1-carbonylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 16747856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).