3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile

C12H11N3O — CID 168841681

IUPAC3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(-c2ccc(CO)cc2)n1
InChIInChI=1S/C12H11N3O/c1-15-7-11(6-13)12(14-15)10-4-2-9(8-16)3-5-10/h2-5,7,16H,8H2,1H3
InChIKeyYYUOJVQFBREBMK-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.45
Rot. Bonds2

About 3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile

3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile (PubChem CID 168841681) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile
PubChem CID168841681
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(-c2ccc(CO)cc2)n1
InChIInChI=1S/C12H11N3O/c1-15-7-11(6-13)12(14-15)10-4-2-9(8-16)3-5-10/h2-5,7,16H,8H2,1H3
InChIKeyYYUOJVQFBREBMK-UHFFFAOYSA-N
XLogP1.45
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile (CID 168841681) is 3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile is Cn1cc(C#N)c(-c2ccc(CO)cc2)n1.
What is the InChIKey of 3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile?
The InChIKey is YYUOJVQFBREBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-15-7-11(6-13)12(14-15)10-4-2-9(8-16)3-5-10/h2-5,7,16H,8H2,1H3.
What are the key properties of 3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile?
3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)phenyl]-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 168841681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).