tert-butyl 3-naphthalen-2-yl-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate

C26H24N2O2 — CID 135066488

IUPACtert-butyl 3-naphthalen-2-yl-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc3ccccc3c2)cc1/C=C/c1ccccc1
InChIInChI=1S/C26H24N2O2/c1-26(2,3)30-25(29)28-23(16-13-19-9-5-4-6-10-19)18-24(27-28)22-15-14-20-11-7-8-12-21(20)17-22/h4-18H,1-3H3/b16-13+
InChIKeyXIBZGFGPGOOHGL-DTQAZKPQSA-N
MW396.49 g/mol
LogP6.66
Rot. Bonds3

About tert-butyl 3-naphthalen-2-yl-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate

tert-butyl 3-naphthalen-2-yl-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate (PubChem CID 135066488) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is tert-butyl 3-naphthalen-2-yl-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-naphthalen-2-yl-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate
PubChem CID135066488
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Nametert-butyl 3-naphthalen-2-yl-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc3ccccc3c2)cc1/C=C/c1ccccc1
InChIInChI=1S/C26H24N2O2/c1-26(2,3)30-25(29)28-23(16-13-19-9-5-4-6-10-19)18-24(27-28)22-15-14-20-11-7-8-12-21(20)17-22/h4-18H,1-3H3/b16-13+
InChIKeyXIBZGFGPGOOHGL-DTQAZKPQSA-N
XLogP6.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-naphthalen-2-yl-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-naphthalen-2-yl-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate (CID 135066488) is tert-butyl 3-naphthalen-2-yl-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-naphthalen-2-yl-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-naphthalen-2-yl-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2ccc3ccccc3c2)cc1/C=C/c1ccccc1.
What is the InChIKey of tert-butyl 3-naphthalen-2-yl-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate?
The InChIKey is XIBZGFGPGOOHGL-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-26(2,3)30-25(29)28-23(16-13-19-9-5-4-6-10-19)18-24(27-28)22-15-14-20-11-7-8-12-21(20)17-22/h4-18H,1-3H3/b16-13+.
What are the key properties of tert-butyl 3-naphthalen-2-yl-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate?
tert-butyl 3-naphthalen-2-yl-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-naphthalen-2-yl-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 135066488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).