ethyl 5-[(3-chlorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate

C22H23ClN4O4 — CID 16748104

IUPACethyl 5-[(3-chlorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C22H23ClN4O4/c1-2-31-21(29)18-13-25-27(14-19(28)16-8-4-3-5-9-16)20(18)26-22(30)24-12-15-7-6-10-17(23)11-15/h3-11,13,19,28H,2,12,14H2,1H3,(H2,24,26,30)
InChIKeyAKHGPHOBPSJBND-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.77
Rot. Bonds8

About ethyl 5-[(3-chlorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate

ethyl 5-[(3-chlorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate (PubChem CID 16748104) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is ethyl 5-[(3-chlorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-chlorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
PubChem CID16748104
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Nameethyl 5-[(3-chlorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C22H23ClN4O4/c1-2-31-21(29)18-13-25-27(14-19(28)16-8-4-3-5-9-16)20(18)26-22(30)24-12-15-7-6-10-17(23)11-15/h3-11,13,19,28H,2,12,14H2,1H3,(H2,24,26,30)
InChIKeyAKHGPHOBPSJBND-UHFFFAOYSA-N
XLogP3.77
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-chlorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(3-chlorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate (CID 16748104) is ethyl 5-[(3-chlorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(3-chlorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(3-chlorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of ethyl 5-[(3-chlorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The InChIKey is AKHGPHOBPSJBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-2-31-21(29)18-13-25-27(14-19(28)16-8-4-3-5-9-16)20(18)26-22(30)24-12-15-7-6-10-17(23)11-15/h3-11,13,19,28H,2,12,14H2,1H3,(H2,24,26,30).
What are the key properties of ethyl 5-[(3-chlorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
ethyl 5-[(3-chlorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate has a molecular weight of 442.90 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-chlorophenyl)methylcarbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 16748104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).