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

C25H24N4O4 — CID 25211028

IUPACethyl 1-(2-hydroxy-2-phenylethyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C25H24N4O4/c1-2-33-24(31)20-15-26-29(16-22(30)18-10-4-3-5-11-18)23(20)28-25(32)27-21-14-8-12-17-9-6-7-13-19(17)21/h3-15,22,30H,2,16H2,1H3,(H2,27,28,32)
InChIKeyUNRXGNOJIBIVKP-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.59
Rot. Bonds7

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

ethyl 1-(2-hydroxy-2-phenylethyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate (PubChem CID 25211028) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 1-(2-hydroxy-2-phenylethyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxy-2-phenylethyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate
PubChem CID25211028
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Nameethyl 1-(2-hydroxy-2-phenylethyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C25H24N4O4/c1-2-33-24(31)20-15-26-29(16-22(30)18-10-4-3-5-11-18)23(20)28-25(32)27-21-14-8-12-17-9-6-7-13-19(17)21/h3-15,22,30H,2,16H2,1H3,(H2,27,28,32)
InChIKeyUNRXGNOJIBIVKP-UHFFFAOYSA-N
XLogP4.59
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.59
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-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxy-2-phenylethyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate (CID 25211028) is ethyl 1-(2-hydroxy-2-phenylethyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxy-2-phenylethyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxy-2-phenylethyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)Nc1cccc2ccccc12.
What is the InChIKey of ethyl 1-(2-hydroxy-2-phenylethyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate?
The InChIKey is UNRXGNOJIBIVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-2-33-24(31)20-15-26-29(16-22(30)18-10-4-3-5-11-18)23(20)28-25(32)27-21-14-8-12-17-9-6-7-13-19(17)21/h3-15,22,30H,2,16H2,1H3,(H2,27,28,32).
What are the key properties of ethyl 1-(2-hydroxy-2-phenylethyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate?
ethyl 1-(2-hydroxy-2-phenylethyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 4.59, 7 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-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 25211028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).