tert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate

C24H26N4O3 — CID 139822596

IUPACtert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)c1c(C#N)c(CCO)nn1-c1ccccc1
InChIInChI=1S/C24H26N4O3/c1-24(2,3)31-23(30)27(17-18-10-6-4-7-11-18)22-20(16-25)21(14-15-29)26-28(22)19-12-8-5-9-13-19/h4-13,29H,14-15,17H2,1-3H3
InChIKeyXKRFVBOALRLZDC-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.22
Rot. Bonds6

About tert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate

tert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate (PubChem CID 139822596) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate
PubChem CID139822596
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Nametert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)c1c(C#N)c(CCO)nn1-c1ccccc1
InChIInChI=1S/C24H26N4O3/c1-24(2,3)31-23(30)27(17-18-10-6-4-7-11-18)22-20(16-25)21(14-15-29)26-28(22)19-12-8-5-9-13-19/h4-13,29H,14-15,17H2,1-3H3
InChIKeyXKRFVBOALRLZDC-UHFFFAOYSA-N
XLogP4.22
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl 2-[4-[(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methoxy]phenyl]acetate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate (CID 139822596) is tert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)c1c(C#N)c(CCO)nn1-c1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate?
The InChIKey is XKRFVBOALRLZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-24(2,3)31-23(30)27(17-18-10-6-4-7-11-18)22-20(16-25)21(14-15-29)26-28(22)19-12-8-5-9-13-19/h4-13,29H,14-15,17H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate?
tert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate has a molecular weight of 418.50 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[4-cyano-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]carbamate is sourced from PubChem (CID 139822596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).