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

C13H13N3O2 — CID 114637573

IUPAC3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile
SMILESCOc1cnn(C)c1C(O)c1cccc(C#N)c1
InChIInChI=1S/C13H13N3O2/c1-16-12(11(18-2)8-15-16)13(17)10-5-3-4-9(6-10)7-14/h3-6,8,13,17H,1-2H3
InChIKeyBWONUMNNHUKVRX-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.38
Rot. Bonds3

About 3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile

3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile (PubChem CID 114637573) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile
PubChem CID114637573
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile
SMILESCOc1cnn(C)c1C(O)c1cccc(C#N)c1
InChIInChI=1S/C13H13N3O2/c1-16-12(11(18-2)8-15-16)13(17)10-5-3-4-9(6-10)7-14/h3-6,8,13,17H,1-2H3
InChIKeyBWONUMNNHUKVRX-UHFFFAOYSA-N
XLogP1.38
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-ethyl-4-methoxypyrazol-5-yl)-hydroxymethyl]benzonitrile
CID 114637583
3-[hydroxy-(2-methoxyphenyl)methyl]benzonitrile
CID 115481118
3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile
CID 115481066
(4-methoxy-1-methylpyrazol-5-yl)-(4-methylsulfanylphenyl)methanol
CID 115836806
4-[hydroxy-(4-methoxy-1-propylpyrazol-5-yl)methyl]benzonitrile
CID 114637571
3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile
CID 114637584
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
[4-(difluoromethoxy)phenyl]-(4-methoxy-1-methylpyrazol-5-yl)methanol
CID 114634220
(2-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanol
CID 114634561
(2-methoxy-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanol
CID 115836879
(4-methoxy-1-methylpyrazol-5-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 114635097
[3-(methoxymethyl)phenyl]-(4-methoxy-1-propylpyrazol-5-yl)methanol
CID 114636366

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile?
The IUPAC name of 3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile (CID 114637573) is 3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile is COc1cnn(C)c1C(O)c1cccc(C#N)c1.
What is the InChIKey of 3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile?
The InChIKey is BWONUMNNHUKVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-16-12(11(18-2)8-15-16)13(17)10-5-3-4-9(6-10)7-14/h3-6,8,13,17H,1-2H3.
What are the key properties of 3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile?
3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile has a molecular weight of 243.27 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 114637573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).