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

C23H26N4O4 — CID 16749339

IUPACethyl 1-(2-hydroxy-2-phenylethyl)-5-(2-phenylethylcarbamoylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)NCCc1ccccc1
InChIInChI=1S/C23H26N4O4/c1-2-31-22(29)19-15-25-27(16-20(28)18-11-7-4-8-12-18)21(19)26-23(30)24-14-13-17-9-5-3-6-10-17/h3-12,15,20,28H,2,13-14,16H2,1H3,(H2,24,26,30)
InChIKeyMPPMMSKRBNXJJM-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.16
Rot. Bonds9

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

ethyl 1-(2-hydroxy-2-phenylethyl)-5-(2-phenylethylcarbamoylamino)pyrazole-4-carboxylate (PubChem CID 16749339) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is ethyl 1-(2-hydroxy-2-phenylethyl)-5-(2-phenylethylcarbamoylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxy-2-phenylethyl)-5-(2-phenylethylcarbamoylamino)pyrazole-4-carboxylate
PubChem CID16749339
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Nameethyl 1-(2-hydroxy-2-phenylethyl)-5-(2-phenylethylcarbamoylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)NCCc1ccccc1
InChIInChI=1S/C23H26N4O4/c1-2-31-22(29)19-15-25-27(16-20(28)18-11-7-4-8-12-18)21(19)26-23(30)24-14-13-17-9-5-3-6-10-17/h3-12,15,20,28H,2,13-14,16H2,1H3,(H2,24,26,30)
InChIKeyMPPMMSKRBNXJJM-UHFFFAOYSA-N
XLogP3.16
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-hydroxy-2-phenylethyl)-5-(2-phenylethylcarbamoylamino)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxy-2-phenylethyl)-5-(2-phenylethylcarbamoylamino)pyrazole-4-carboxylate (CID 16749339) is ethyl 1-(2-hydroxy-2-phenylethyl)-5-(2-phenylethylcarbamoylamino)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxy-2-phenylethyl)-5-(2-phenylethylcarbamoylamino)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxy-2-phenylethyl)-5-(2-phenylethylcarbamoylamino)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)NCCc1ccccc1.
What is the InChIKey of ethyl 1-(2-hydroxy-2-phenylethyl)-5-(2-phenylethylcarbamoylamino)pyrazole-4-carboxylate?
The InChIKey is MPPMMSKRBNXJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-2-31-22(29)19-15-25-27(16-20(28)18-11-7-4-8-12-18)21(19)26-23(30)24-14-13-17-9-5-3-6-10-17/h3-12,15,20,28H,2,13-14,16H2,1H3,(H2,24,26,30).
What are the key properties of ethyl 1-(2-hydroxy-2-phenylethyl)-5-(2-phenylethylcarbamoylamino)pyrazole-4-carboxylate?
ethyl 1-(2-hydroxy-2-phenylethyl)-5-(2-phenylethylcarbamoylamino)pyrazole-4-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxy-2-phenylethyl)-5-(2-phenylethylcarbamoylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 16749339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).