tert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate

C22H23N3O2 — CID 11516040

IUPACtert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(/C=C/c3ccccc3)[nH]n2)cc1
InChIInChI=1S/C22H23N3O2/c1-22(2,3)27-21(26)23-18-13-10-17(11-14-18)20-15-19(24-25-20)12-9-16-7-5-4-6-8-16/h4-15H,1-3H3,(H,23,26)(H,24,25)/b12-9+
InChIKeyXRTGQADYJZPMGM-FMIVXFBMSA-N
MW361.45 g/mol
LogP5.59
Rot. Bonds4

About tert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate

tert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate (PubChem CID 11516040) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate
PubChem CID11516040
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Nametert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(/C=C/c3ccccc3)[nH]n2)cc1
InChIInChI=1S/C22H23N3O2/c1-22(2,3)27-21(26)23-18-13-10-17(11-14-18)20-15-19(24-25-20)12-9-16-7-5-4-6-8-16/h4-15H,1-3H3,(H,23,26)(H,24,25)/b12-9+
InChIKeyXRTGQADYJZPMGM-FMIVXFBMSA-N
XLogP5.59
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate (CID 11516040) is tert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cc(/C=C/c3ccccc3)[nH]n2)cc1.
What is the InChIKey of tert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate?
The InChIKey is XRTGQADYJZPMGM-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-22(2,3)27-21(26)23-18-13-10-17(11-14-18)20-15-19(24-25-20)12-9-16-7-5-4-6-8-16/h4-15H,1-3H3,(H,23,26)(H,24,25)/b12-9+.
What are the key properties of tert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate?
tert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate has a molecular weight of 361.45 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 11516040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).