2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-pyrrolidin-1-ylacetonitrile

C12H18N4O — CID 113463488

IUPAC2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-pyrrolidin-1-ylacetonitrile
SMILESCOc1c(C(C#N)N2CCCC2)c(C)nn1C
InChIInChI=1S/C12H18N4O/c1-9-11(12(17-3)15(2)14-9)10(8-13)16-6-4-5-7-16/h10H,4-7H2,1-3H3
InChIKeyXMISGQPPEDUXQA-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.40
Rot. Bonds3

About 2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-pyrrolidin-1-ylacetonitrile

2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-pyrrolidin-1-ylacetonitrile (PubChem CID 113463488) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-pyrrolidin-1-ylacetonitrile.

Molecular Properties

Compound Name2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-pyrrolidin-1-ylacetonitrile
PubChem CID113463488
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-pyrrolidin-1-ylacetonitrile
SMILESCOc1c(C(C#N)N2CCCC2)c(C)nn1C
InChIInChI=1S/C12H18N4O/c1-9-11(12(17-3)15(2)14-9)10(8-13)16-6-4-5-7-16/h10H,4-7H2,1-3H3
InChIKeyXMISGQPPEDUXQA-UHFFFAOYSA-N
XLogP1.40
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-pyrrolidin-1-ylacetonitrile?
The IUPAC name of 2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-pyrrolidin-1-ylacetonitrile (CID 113463488) is 2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-pyrrolidin-1-ylacetonitrile.
What is the SMILES notation for 2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-pyrrolidin-1-ylacetonitrile?
The canonical SMILES for 2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-pyrrolidin-1-ylacetonitrile is COc1c(C(C#N)N2CCCC2)c(C)nn1C.
What is the InChIKey of 2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-pyrrolidin-1-ylacetonitrile?
The InChIKey is XMISGQPPEDUXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-9-11(12(17-3)15(2)14-9)10(8-13)16-6-4-5-7-16/h10H,4-7H2,1-3H3.
What are the key properties of 2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-pyrrolidin-1-ylacetonitrile?
2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-pyrrolidin-1-ylacetonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-pyrrolidin-1-ylacetonitrile is sourced from PubChem (CID 113463488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).