4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile

C14H15N3O2 — CID 114637601

IUPAC4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile
SMILESCOc1cnn(C)c1C(C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C14H15N3O2/c1-14(18,11-6-4-10(8-15)5-7-11)13-12(19-3)9-16-17(13)2/h4-7,9,18H,1-3H3
InChIKeyLNGSRWAUNDPGTM-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.56
Rot. Bonds3

About 4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile

4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile (PubChem CID 114637601) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile
PubChem CID114637601
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile
SMILESCOc1cnn(C)c1C(C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C14H15N3O2/c1-14(18,11-6-4-10(8-15)5-7-11)13-12(19-3)9-16-17(13)2/h4-7,9,18H,1-3H3
InChIKeyLNGSRWAUNDPGTM-UHFFFAOYSA-N
XLogP1.56
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile (CID 114637601) is 4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile is COc1cnn(C)c1C(C)(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile?
The InChIKey is LNGSRWAUNDPGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-14(18,11-6-4-10(8-15)5-7-11)13-12(19-3)9-16-17(13)2/h4-7,9,18H,1-3H3.
What are the key properties of 4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile?
4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile has a molecular weight of 257.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile is sourced from PubChem (CID 114637601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).