2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile

C9H13N3O — CID 79137488

IUPAC2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile
SMILESCCC(C#N)C(O)c1cnn(C)c1
InChIInChI=1S/C9H13N3O/c1-3-7(4-10)9(13)8-5-11-12(2)6-8/h5-7,9,13H,3H2,1-2H3
InChIKeySURSJJDKTYYAQQ-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.00
Rot. Bonds3

About 2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile

2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile (PubChem CID 79137488) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile
PubChem CID79137488
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile
SMILESCCC(C#N)C(O)c1cnn(C)c1
InChIInChI=1S/C9H13N3O/c1-3-7(4-10)9(13)8-5-11-12(2)6-8/h5-7,9,13H,3H2,1-2H3
InChIKeySURSJJDKTYYAQQ-UHFFFAOYSA-N
XLogP1.00
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(1-methylpyrazol-4-yl)butan-1-ol
CID 61088216
2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetonitrile
CID 43115049
1-(1-methylpyrazol-4-yl)pentane-1,2-diol
CID 103454881
1-amino-1-(1-methylpyrazol-4-yl)butan-2-ol
CID 82412738
2-[hydroxy-(4-methylphenyl)methyl]butanenitrile
CID 79136788
4-amino-1-(1-methylpyrazol-4-yl)butane-1,2-diol
CID 171880658
2-[hydroxy-(1-phenylpyrazol-4-yl)methyl]pentanenitrile
CID 79412762
1-methyl-4-pent-1-yn-3-ylpyrazole
CID 171526023
(1S)-1-(1-methylpyrazol-4-yl)prop-2-yn-1-ol
CID 130563311
ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate
CID 171896783
(2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile
CID 97297394
2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile
CID 115530025

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile?
The IUPAC name of 2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile (CID 79137488) is 2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile.
What is the SMILES notation for 2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile?
The canonical SMILES for 2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile is CCC(C#N)C(O)c1cnn(C)c1.
What is the InChIKey of 2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile?
The InChIKey is SURSJJDKTYYAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-3-7(4-10)9(13)8-5-11-12(2)6-8/h5-7,9,13H,3H2,1-2H3.
What are the key properties of 2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile?
2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile has a molecular weight of 179.22 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile is sourced from PubChem (CID 79137488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).