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

C22H24N4O4 — CID 16747855

IUPACethyl 5-(benzylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)NCc1ccccc1
InChIInChI=1S/C22H24N4O4/c1-2-30-21(28)18-14-24-26(15-19(27)17-11-7-4-8-12-17)20(18)25-22(29)23-13-16-9-5-3-6-10-16/h3-12,14,19,27H,2,13,15H2,1H3,(H2,23,25,29)
InChIKeyTUZLDFFTTYCPMR-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.12
Rot. Bonds8

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

ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate (PubChem CID 16747855) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
PubChem CID16747855
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Nameethyl 5-(benzylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)NCc1ccccc1
InChIInChI=1S/C22H24N4O4/c1-2-30-21(28)18-14-24-26(15-19(27)17-11-7-4-8-12-17)20(18)25-22(29)23-13-16-9-5-3-6-10-16/h3-12,14,19,27H,2,13,15H2,1H3,(H2,23,25,29)
InChIKeyTUZLDFFTTYCPMR-UHFFFAOYSA-N
XLogP3.12
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate (CID 16747855) is ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)NCc1ccccc1.
What is the InChIKey of ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The InChIKey is TUZLDFFTTYCPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-2-30-21(28)18-14-24-26(15-19(27)17-11-7-4-8-12-17)20(18)25-22(29)23-13-16-9-5-3-6-10-16/h3-12,14,19,27H,2,13,15H2,1H3,(H2,23,25,29).
What are the key properties of ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 16747855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).