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

C13H11N3O2 — CID 118709054

IUPAC(4-methylphenyl)methyl 4-cyanopyrazole-1-carboxylate
SMILESCc1ccc(COC(=O)n2cc(C#N)cn2)cc1
InChIInChI=1S/C13H11N3O2/c1-10-2-4-11(5-3-10)9-18-13(17)16-8-12(6-14)7-15-16/h2-5,7-8H,9H2,1H3
InChIKeyDNZYKNAIYLILCI-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.25
Rot. Bonds2

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

(4-methylphenyl)methyl 4-cyanopyrazole-1-carboxylate (PubChem CID 118709054) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-cyanopyrazole-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-cyanopyrazole-1-carboxylate
PubChem CID118709054
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name(4-methylphenyl)methyl 4-cyanopyrazole-1-carboxylate
SMILESCc1ccc(COC(=O)n2cc(C#N)cn2)cc1
InChIInChI=1S/C13H11N3O2/c1-10-2-4-11(5-3-10)9-18-13(17)16-8-12(6-14)7-15-16/h2-5,7-8H,9H2,1H3
InChIKeyDNZYKNAIYLILCI-UHFFFAOYSA-N
XLogP2.25
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-cyanopyrazole-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 4-cyanopyrazole-1-carboxylate (CID 118709054) is (4-methylphenyl)methyl 4-cyanopyrazole-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 4-cyanopyrazole-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 4-cyanopyrazole-1-carboxylate is Cc1ccc(COC(=O)n2cc(C#N)cn2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 4-cyanopyrazole-1-carboxylate?
The InChIKey is DNZYKNAIYLILCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-10-2-4-11(5-3-10)9-18-13(17)16-8-12(6-14)7-15-16/h2-5,7-8H,9H2,1H3.
What are the key properties of (4-methylphenyl)methyl 4-cyanopyrazole-1-carboxylate?
(4-methylphenyl)methyl 4-cyanopyrazole-1-carboxylate has a molecular weight of 241.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-cyanopyrazole-1-carboxylate is sourced from PubChem (CID 118709054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).