tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate

C32H33N5O3 — CID 126681583

IUPACtert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
SMILESCc1cc(C(=O)Nc2cccc(C(CC#N)c3ccccc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C32H33N5O3/c1-22-18-29(37(36-22)27-15-8-10-23(19-27)21-34-31(39)40-32(2,3)4)30(38)35-26-14-9-13-25(20-26)28(16-17-33)24-11-6-5-7-12-24/h5-15,18-20,28H,16,21H2,1-4H3,(H,34,39)(H,35,38)
InChIKeyAUWCLWUEARUIQT-UHFFFAOYSA-N
MW535.65 g/mol
LogP6.50
Rot. Bonds8

About tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 126681583) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
PubChem CID126681583
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC Nametert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
SMILESCc1cc(C(=O)Nc2cccc(C(CC#N)c3ccccc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C32H33N5O3/c1-22-18-29(37(36-22)27-15-8-10-23(19-27)21-34-31(39)40-32(2,3)4)30(38)35-26-14-9-13-25(20-26)28(16-17-33)24-11-6-5-7-12-24/h5-15,18-20,28H,16,21H2,1-4H3,(H,34,39)(H,35,38)
InChIKeyAUWCLWUEARUIQT-UHFFFAOYSA-N
XLogP6.50
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate (CID 126681583) is tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate is Cc1cc(C(=O)Nc2cccc(C(CC#N)c3ccccc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is AUWCLWUEARUIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-22-18-29(37(36-22)27-15-8-10-23(19-27)21-34-31(39)40-32(2,3)4)30(38)35-26-14-9-13-25(20-26)28(16-17-33)24-11-6-5-7-12-24/h5-15,18-20,28H,16,21H2,1-4H3,(H,34,39)(H,35,38).
What are the key properties of tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 535.65 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 126681583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).