(1-methylpyrazol-4-yl) 3-cyanobenzoate

C12H9N3O2 — CID 86814188

IUPAC(1-methylpyrazol-4-yl) 3-cyanobenzoate
SMILESCn1cc(OC(=O)c2cccc(C#N)c2)cn1
InChIInChI=1S/C12H9N3O2/c1-15-8-11(7-14-15)17-12(16)10-4-2-3-9(5-10)6-13/h2-5,7-8H,1H3
InChIKeyTZTOYSYXVJJOPZ-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.51
Rot. Bonds2

About (1-methylpyrazol-4-yl) 3-cyanobenzoate

(1-methylpyrazol-4-yl) 3-cyanobenzoate (PubChem CID 86814188) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl) 3-cyanobenzoate.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl) 3-cyanobenzoate
PubChem CID86814188
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name(1-methylpyrazol-4-yl) 3-cyanobenzoate
SMILESCn1cc(OC(=O)c2cccc(C#N)c2)cn1
InChIInChI=1S/C12H9N3O2/c1-15-8-11(7-14-15)17-12(16)10-4-2-3-9(5-10)6-13/h2-5,7-8H,1H3
InChIKeyTZTOYSYXVJJOPZ-UHFFFAOYSA-N
XLogP1.51
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethylphenyl) 3-cyanobenzoate
CID 4814388
(4-propoxyphenyl) 3-cyanobenzoate
CID 7747650
(3-acetamidophenyl) 3-cyanobenzoate
CID 8874059
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
propyl 3-cyanobenzoate
CID 43389575
4-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 83619748
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
(3-cyanophenyl) 4-tert-butylbenzoate
CID 18290142
3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile
CID 115481066
2-(1-methylpyrazol-4-yl)oxypyridine-4-carbonitrile
CID 116792720
(2-propoxyphenyl) 3-cyanobenzoate
CID 8697756
3-cyano-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 119105290

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl) 3-cyanobenzoate?
The IUPAC name of (1-methylpyrazol-4-yl) 3-cyanobenzoate (CID 86814188) is (1-methylpyrazol-4-yl) 3-cyanobenzoate.
What is the SMILES notation for (1-methylpyrazol-4-yl) 3-cyanobenzoate?
The canonical SMILES for (1-methylpyrazol-4-yl) 3-cyanobenzoate is Cn1cc(OC(=O)c2cccc(C#N)c2)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl) 3-cyanobenzoate?
The InChIKey is TZTOYSYXVJJOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-15-8-11(7-14-15)17-12(16)10-4-2-3-9(5-10)6-13/h2-5,7-8H,1H3.
What are the key properties of (1-methylpyrazol-4-yl) 3-cyanobenzoate?
(1-methylpyrazol-4-yl) 3-cyanobenzoate has a molecular weight of 227.22 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl) 3-cyanobenzoate is sourced from PubChem (CID 86814188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).