1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile

C12H11N3O — CID 682833

IUPAC1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2ccccc2)c1C#N
InChIInChI=1S/C12H11N3O/c1-9-11(8-13)12(15(2)14-9)16-10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyTUJIEKJXBCEFOX-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.39
Rot. Bonds2

About 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile

1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile (PubChem CID 682833) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile
PubChem CID682833
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2ccccc2)c1C#N
InChIInChI=1S/C12H11N3O/c1-9-11(8-13)12(15(2)14-9)16-10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyTUJIEKJXBCEFOX-UHFFFAOYSA-N
XLogP2.39
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile (CID 682833) is 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile is Cc1nn(C)c(Oc2ccccc2)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile?
The InChIKey is TUJIEKJXBCEFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-9-11(8-13)12(15(2)14-9)16-10-6-4-3-5-7-10/h3-7H,1-2H3.
What are the key properties of 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile?
1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-phenoxypyrazole-4-carbonitrile is sourced from PubChem (CID 682833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).