(4-phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate

C18H13N3O2 — CID 118709031

IUPAC(4-phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate
SMILESN#Cc1cnn(C(=O)OCc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C18H13N3O2/c19-10-15-11-20-21(12-15)18(22)23-13-14-6-8-17(9-7-14)16-4-2-1-3-5-16/h1-9,11-12H,13H2
InChIKeyLTOQEYXHWLHJPU-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.61
Rot. Bonds3

About (4-phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate

(4-phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate (PubChem CID 118709031) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is (4-phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate.

Molecular Properties

Compound Name(4-phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate
PubChem CID118709031
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name(4-phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate
SMILESN#Cc1cnn(C(=O)OCc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C18H13N3O2/c19-10-15-11-20-21(12-15)18(22)23-13-14-6-8-17(9-7-14)16-4-2-1-3-5-16/h1-9,11-12H,13H2
InChIKeyLTOQEYXHWLHJPU-UHFFFAOYSA-N
XLogP3.61
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate?
The IUPAC name of (4-phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate (CID 118709031) is (4-phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate.
What is the SMILES notation for (4-phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate?
The canonical SMILES for (4-phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate is N#Cc1cnn(C(=O)OCc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of (4-phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate?
The InChIKey is LTOQEYXHWLHJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c19-10-15-11-20-21(12-15)18(22)23-13-14-6-8-17(9-7-14)16-4-2-1-3-5-16/h1-9,11-12H,13H2.
What are the key properties of (4-phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate?
(4-phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate is sourced from PubChem (CID 118709031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).