propyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate

C26H29N3O4 — CID 118736202

IUPACpropyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
SMILESCCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccccc2)n1
InChIInChI=1S/C26H29N3O4/c1-2-16-32-25(30)23-18-24(29(28-23)21-13-7-4-8-14-21)19-10-9-15-22(17-19)33-26(31)27-20-11-5-3-6-12-20/h4,7-10,13-15,17-18,20H,2-3,5-6,11-12,16H2,1H3,(H,27,31)
InChIKeyRKSAUYPEGYVARN-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.53
Rot. Bonds7

About propyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate

propyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 118736202) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is propyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
PubChem CID118736202
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Namepropyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
SMILESCCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccccc2)n1
InChIInChI=1S/C26H29N3O4/c1-2-16-32-25(30)23-18-24(29(28-23)21-13-7-4-8-14-21)19-10-9-15-22(17-19)33-26(31)27-20-11-5-3-6-12-20/h4,7-10,13-15,17-18,20H,2-3,5-6,11-12,16H2,1H3,(H,27,31)
InChIKeyRKSAUYPEGYVARN-UHFFFAOYSA-N
XLogP5.53
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of propyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate (CID 118736202) is propyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for propyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for propyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate is CCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccccc2)n1.
What is the InChIKey of propyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is RKSAUYPEGYVARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-2-16-32-25(30)23-18-24(29(28-23)21-13-7-4-8-14-21)19-10-9-15-22(17-19)33-26(31)27-20-11-5-3-6-12-20/h4,7-10,13-15,17-18,20H,2-3,5-6,11-12,16H2,1H3,(H,27,31).
What are the key properties of propyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate?
propyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 118736202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).