(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

C23H19ClN4O3 — CID 2083831

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C23H19ClN4O3/c1-16-19(22(24)28(27-16)14-17-8-4-2-5-9-17)12-13-21(29)30-15-20-25-26-23(31-20)18-10-6-3-7-11-18/h2-13H,14-15H2,1H3/b13-12+
InChIKeyAISLORYDVLMMPQ-OUKQBFOZSA-N
MW434.88 g/mol
LogP4.70
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 2083831) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
PubChem CID2083831
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C23H19ClN4O3/c1-16-19(22(24)28(27-16)14-17-8-4-2-5-9-17)12-13-21(29)30-15-20-25-26-23(31-20)18-10-6-3-7-11-18/h2-13H,14-15H2,1H3/b13-12+
InChIKeyAISLORYDVLMMPQ-OUKQBFOZSA-N
XLogP4.70
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (CID 2083831) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is AISLORYDVLMMPQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-16-19(22(24)28(27-16)14-17-8-4-2-5-9-17)12-13-21(29)30-15-20-25-26-23(31-20)18-10-6-3-7-11-18/h2-13H,14-15H2,1H3/b13-12+.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 434.88 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2083831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).