phenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate

C20H27N3O2 — CID 67159405

IUPACphenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate
SMILESCC(C)(C)c1cc(NC(=O)Oc2ccccc2)n(C2CCCCC2)n1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)17-14-18(23(22-17)15-10-6-4-7-11-15)21-19(24)25-16-12-8-5-9-13-16/h5,8-9,12-15H,4,6-7,10-11H2,1-3H3,(H,21,24)
InChIKeyJPTJMZPXBCLLLE-UHFFFAOYSA-N
MW341.45 g/mol
LogP5.30
Rot. Bonds3

About phenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate

phenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate (PubChem CID 67159405) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is phenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate.

Molecular Properties

Compound Namephenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate
PubChem CID67159405
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Namephenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate
SMILESCC(C)(C)c1cc(NC(=O)Oc2ccccc2)n(C2CCCCC2)n1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)17-14-18(23(22-17)15-10-6-4-7-11-15)21-19(24)25-16-12-8-5-9-13-16/h5,8-9,12-15H,4,6-7,10-11H2,1-3H3,(H,21,24)
InChIKeyJPTJMZPXBCLLLE-UHFFFAOYSA-N
XLogP5.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate?
The IUPAC name of phenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate (CID 67159405) is phenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate.
What is the SMILES notation for phenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate?
The canonical SMILES for phenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate is CC(C)(C)c1cc(NC(=O)Oc2ccccc2)n(C2CCCCC2)n1.
What is the InChIKey of phenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate?
The InChIKey is JPTJMZPXBCLLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(2,3)17-14-18(23(22-17)15-10-6-4-7-11-15)21-19(24)25-16-12-8-5-9-13-16/h5,8-9,12-15H,4,6-7,10-11H2,1-3H3,(H,21,24).
What are the key properties of phenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate?
phenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate has a molecular weight of 341.45 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)carbamate is sourced from PubChem (CID 67159405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).