2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile

C12H19N3O2 — CID 103375950

IUPAC2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile
SMILESCn1cc(C(C#N)OCCO)c(C(C)(C)C)n1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)11-9(8-15(4)14-11)10(7-13)17-6-5-16/h8,10,16H,5-6H2,1-4H3
InChIKeyATTMQYGLOXJDOU-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.29
Rot. Bonds4

About 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile

2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile (PubChem CID 103375950) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile.

Molecular Properties

Compound Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile
PubChem CID103375950
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile
SMILESCn1cc(C(C#N)OCCO)c(C(C)(C)C)n1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)11-9(8-15(4)14-11)10(7-13)17-6-5-16/h8,10,16H,5-6H2,1-4H3
InChIKeyATTMQYGLOXJDOU-UHFFFAOYSA-N
XLogP1.29
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-3-(3-tert-butyl-1-methylpyrazol-4-yl)-4-methylpentan-1-ol
CID 83094621
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(prop-2-ynylamino)acetonitrile
CID 83089198
2-ethoxy-2-(3-ethyl-1-methylpyrazol-4-yl)acetonitrile
CID 112671490
ethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate
CID 83093839
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(cyclopentylamino)acetonitrile
CID 83089524
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2-cyclopentylethanol
CID 83090014
methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate
CID 83090437
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(cyclohexylamino)acetonitrile
CID 83089771
2-amino-3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-hydroxypropanoic acid
CID 83088962
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile
CID 83091019
4-(3-tert-butyl-1-methylpyrazol-4-yl)but-3-yn-1-ol
CID 66020806
1-(3-tert-butyl-1-methylpyrazol-4-yl)-3,3,3-trifluoropropan-1-amine
CID 113404126

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile?
The IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile (CID 103375950) is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile.
What is the SMILES notation for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile?
The canonical SMILES for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile is Cn1cc(C(C#N)OCCO)c(C(C)(C)C)n1.
What is the InChIKey of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile?
The InChIKey is ATTMQYGLOXJDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,3)11-9(8-15(4)14-11)10(7-13)17-6-5-16/h8,10,16H,5-6H2,1-4H3.
What are the key properties of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile?
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile has a molecular weight of 237.30 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile is sourced from PubChem (CID 103375950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).