cyanomethyl 1,3-diphenylpyrazole-4-carboxylate

C18H13N3O2 — CID 2085183

IUPACcyanomethyl 1,3-diphenylpyrazole-4-carboxylate
SMILESN#CCOC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C18H13N3O2/c19-11-12-23-18(22)16-13-21(15-9-5-2-6-10-15)20-17(16)14-7-3-1-4-8-14/h1-10,13H,12H2
InChIKeyUQQTXMOMMYGYIO-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.22
Rot. Bonds4

About cyanomethyl 1,3-diphenylpyrazole-4-carboxylate

cyanomethyl 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 2085183) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is cyanomethyl 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namecyanomethyl 1,3-diphenylpyrazole-4-carboxylate
PubChem CID2085183
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Namecyanomethyl 1,3-diphenylpyrazole-4-carboxylate
SMILESN#CCOC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C18H13N3O2/c19-11-12-23-18(22)16-13-21(15-9-5-2-6-10-15)20-17(16)14-7-3-1-4-8-14/h1-10,13H,12H2
InChIKeyUQQTXMOMMYGYIO-UHFFFAOYSA-N
XLogP3.22
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of cyanomethyl 1,3-diphenylpyrazole-4-carboxylate (CID 2085183) is cyanomethyl 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for cyanomethyl 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for cyanomethyl 1,3-diphenylpyrazole-4-carboxylate is N#CCOC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of cyanomethyl 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is UQQTXMOMMYGYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c19-11-12-23-18(22)16-13-21(15-9-5-2-6-10-15)20-17(16)14-7-3-1-4-8-14/h1-10,13H,12H2.
What are the key properties of cyanomethyl 1,3-diphenylpyrazole-4-carboxylate?
cyanomethyl 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 2085183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).