3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile

C12H11N3O — CID 115481066

IUPAC3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile
SMILESCn1cc(C(O)c2cccc(C#N)c2)cn1
InChIInChI=1S/C12H11N3O/c1-15-8-11(7-14-15)12(16)10-4-2-3-9(5-10)6-13/h2-5,7-8,12,16H,1H3
InChIKeyKGEYSNYRFZULIJ-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.37
Rot. Bonds2

About 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile

3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile (PubChem CID 115481066) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile
PubChem CID115481066
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile
SMILESCn1cc(C(O)c2cccc(C#N)c2)cn1
InChIInChI=1S/C12H11N3O/c1-15-8-11(7-14-15)12(16)10-4-2-3-9(5-10)6-13/h2-5,7-8,12,16H,1H3
InChIKeyKGEYSNYRFZULIJ-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[hydroxy(pyridin-3-yl)methyl]benzonitrile
CID 14989408
3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile
CID 114637573
(3-cyclopropyloxyphenyl)-(1-methylpyrazol-4-yl)methanol
CID 114520812
(3-chloro-4-iodophenyl)-(1-methylpyrazol-4-yl)methanol
CID 103216660
3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile
CID 114637584
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile
CID 115481169
(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol
CID 61088026
3-[(1-ethyl-4-methoxypyrazol-5-yl)-hydroxymethyl]benzonitrile
CID 114637583
3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile
CID 114601548
(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methanol
CID 63895357

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile?
The IUPAC name of 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile (CID 115481066) is 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile is Cn1cc(C(O)c2cccc(C#N)c2)cn1.
What is the InChIKey of 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile?
The InChIKey is KGEYSNYRFZULIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-15-8-11(7-14-15)12(16)10-4-2-3-9(5-10)6-13/h2-5,7-8,12,16H,1H3.
What are the key properties of 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile?
3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 115481066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).