5-methoxy-1H-pyrazole-4-carbonitrile

C5H5N3O — CID 82650974

IUPAC5-methoxy-1H-pyrazole-4-carbonitrile
SMILESCOc1[nH]ncc1C#N
InChIInChI=1S/C5H5N3O/c1-9-5-4(2-6)3-7-8-5/h3H,1H3,(H,7,8)
InChIKeyGGMOPIOQXJPDRK-UHFFFAOYSA-N
MW123.11 g/mol
LogP0.29
Rot. Bonds1

About 5-methoxy-1H-pyrazole-4-carbonitrile

5-methoxy-1H-pyrazole-4-carbonitrile (PubChem CID 82650974) has the molecular formula C5H5N3O and a molecular weight of 123.11 g/mol. Its IUPAC name is 5-methoxy-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-methoxy-1H-pyrazole-4-carbonitrile
PubChem CID82650974
Molecular FormulaC5H5N3O
Molecular Weight123.11 g/mol
Exact Mass123.04
IUPAC Name5-methoxy-1H-pyrazole-4-carbonitrile
SMILESCOc1[nH]ncc1C#N
InChIInChI=1S/C5H5N3O/c1-9-5-4(2-6)3-7-8-5/h3H,1H3,(H,7,8)
InChIKeyGGMOPIOQXJPDRK-UHFFFAOYSA-N
XLogP0.29
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-methoxy-1H-pyrazole-4-carbonitrile (CID 82650974) is 5-methoxy-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-methoxy-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-methoxy-1H-pyrazole-4-carbonitrile is COc1[nH]ncc1C#N.
What is the InChIKey of 5-methoxy-1H-pyrazole-4-carbonitrile?
The InChIKey is GGMOPIOQXJPDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O/c1-9-5-4(2-6)3-7-8-5/h3H,1H3,(H,7,8).
What are the key properties of 5-methoxy-1H-pyrazole-4-carbonitrile?
5-methoxy-1H-pyrazole-4-carbonitrile has a molecular weight of 123.11 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 82650974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).