(1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine

C28H25N5O — CID 173471854

IUPAC(1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine
SMILESCc1c(-c2nnc([C@]3(N)C/C4=C/C=C\C=C/C3C4)o2)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C28H25N5O/c1-19-24(25(21-12-6-3-7-13-21)32-33(19)23-15-9-4-10-16-23)26-30-31-27(34-26)28(29)18-20-11-5-2-8-14-22(28)17-20/h2-16,22H,17-18,29H2,1H3/b5-2-,14-8-,20-11+/t22?,28-/m0/s1
InChIKeyKDVKHKUZSXLGPE-REFJQRAFSA-N
MW447.54 g/mol
LogP5.51
Rot. Bonds4

About (1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine

(1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine (PubChem CID 173471854) has the molecular formula C28H25N5O and a molecular weight of 447.54 g/mol. Its IUPAC name is (1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine.

Molecular Properties

Compound Name(1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine
PubChem CID173471854
Molecular FormulaC28H25N5O
Molecular Weight447.54 g/mol
Exact Mass447.21
IUPAC Name(1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine
SMILESCc1c(-c2nnc([C@]3(N)C/C4=C/C=C\C=C/C3C4)o2)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C28H25N5O/c1-19-24(25(21-12-6-3-7-13-21)32-33(19)23-15-9-4-10-16-23)26-30-31-27(34-26)28(29)18-20-11-5-2-8-14-22(28)17-20/h2-16,22H,17-18,29H2,1H3/b5-2-,14-8-,20-11+/t22?,28-/m0/s1
InChIKeyKDVKHKUZSXLGPE-REFJQRAFSA-N
XLogP5.51
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine?
The IUPAC name of (1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine (CID 173471854) is (1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine.
What is the SMILES notation for (1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine?
The canonical SMILES for (1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine is Cc1c(-c2nnc([C@]3(N)C/C4=C/C=C\C=C/C3C4)o2)c(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of (1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine?
The InChIKey is KDVKHKUZSXLGPE-REFJQRAFSA-N. The full InChI is InChI=1S/C28H25N5O/c1-19-24(25(21-12-6-3-7-13-21)32-33(19)23-15-9-4-10-16-23)26-30-31-27(34-26)28(29)18-20-11-5-2-8-14-22(28)17-20/h2-16,22H,17-18,29H2,1H3/b5-2-,14-8-,20-11+/t22?,28-/m0/s1.
What are the key properties of (1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine?
(1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine has a molecular weight of 447.54 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5E,8S)-8-[5-(5-methyl-1,3-diphenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]bicyclo[5.2.1]deca-1,3,5-trien-8-amine is sourced from PubChem (CID 173471854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).