tert-butyl N-[[3-[3-cyano-5-(furan-2-yl)pyrazol-1-yl]phenyl]methyl]carbamate

C20H20N4O3 — CID 126666042

IUPACtert-butyl N-[[3-[3-cyano-5-(furan-2-yl)pyrazol-1-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-n2nc(C#N)cc2-c2ccco2)c1
InChIInChI=1S/C20H20N4O3/c1-20(2,3)27-19(25)22-13-14-6-4-7-16(10-14)24-17(11-15(12-21)23-24)18-8-5-9-26-18/h4-11H,13H2,1-3H3,(H,22,25)
InChIKeyONPYEUHQNKCLLS-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.03
Rot. Bonds4

About tert-butyl N-[[3-[3-cyano-5-(furan-2-yl)pyrazol-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[3-cyano-5-(furan-2-yl)pyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 126666042) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is tert-butyl N-[[3-[3-cyano-5-(furan-2-yl)pyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[3-cyano-5-(furan-2-yl)pyrazol-1-yl]phenyl]methyl]carbamate
PubChem CID126666042
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Nametert-butyl N-[[3-[3-cyano-5-(furan-2-yl)pyrazol-1-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-n2nc(C#N)cc2-c2ccco2)c1
InChIInChI=1S/C20H20N4O3/c1-20(2,3)27-19(25)22-13-14-6-4-7-16(10-14)24-17(11-15(12-21)23-24)18-8-5-9-26-18/h4-11H,13H2,1-3H3,(H,22,25)
InChIKeyONPYEUHQNKCLLS-UHFFFAOYSA-N
XLogP4.03
TPSA93.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[3-cyano-5-(furan-2-yl)pyrazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[3-cyano-5-(furan-2-yl)pyrazol-1-yl]phenyl]methyl]carbamate (CID 126666042) is tert-butyl N-[[3-[3-cyano-5-(furan-2-yl)pyrazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[3-cyano-5-(furan-2-yl)pyrazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[3-cyano-5-(furan-2-yl)pyrazol-1-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(-n2nc(C#N)cc2-c2ccco2)c1.
What is the InChIKey of tert-butyl N-[[3-[3-cyano-5-(furan-2-yl)pyrazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is ONPYEUHQNKCLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-20(2,3)27-19(25)22-13-14-6-4-7-16(10-14)24-17(11-15(12-21)23-24)18-8-5-9-26-18/h4-11H,13H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[[3-[3-cyano-5-(furan-2-yl)pyrazol-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[3-cyano-5-(furan-2-yl)pyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 364.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[3-cyano-5-(furan-2-yl)pyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 126666042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).