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

C17H22N4 — CID 83091019

IUPAC2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile
SMILESCc1ccccc1NC(C#N)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C17H22N4/c1-12-8-6-7-9-14(12)19-15(10-18)13-11-21(5)20-16(13)17(2,3)4/h6-9,11,15,19H,1-5H3
InChIKeyGLHGNJUWIITZEL-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.70
Rot. Bonds3

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

2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile (PubChem CID 83091019) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile.

Molecular Properties

Compound Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile
PubChem CID83091019
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile
SMILESCc1ccccc1NC(C#N)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C17H22N4/c1-12-8-6-7-9-14(12)19-15(10-18)13-11-21(5)20-16(13)17(2,3)4/h6-9,11,15,19H,1-5H3
InChIKeyGLHGNJUWIITZEL-UHFFFAOYSA-N
XLogP3.70
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile
CID 112669631
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)ethanol
CID 83092233
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(prop-2-ynylamino)acetonitrile
CID 83089198
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(cyclopentylamino)acetonitrile
CID 83089524
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(cyclohexylamino)acetonitrile
CID 83089771
2-(2-fluorophenyl)-2-(2-methylanilino)acetonitrile
CID 54886939
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 83089110
2-(3,4-dichlorophenyl)-2-(2-methylanilino)acetonitrile
CID 54887307
2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile
CID 104504207
2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile
CID 54887028
2-(5-chloro-2-fluorophenyl)-2-(2-methylanilino)acetonitrile
CID 114843485
N-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 83090822

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile?
The IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile (CID 83091019) is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile.
What is the SMILES notation for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile?
The canonical SMILES for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile is Cc1ccccc1NC(C#N)c1cn(C)nc1C(C)(C)C.
What is the InChIKey of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile?
The InChIKey is GLHGNJUWIITZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-12-8-6-7-9-14(12)19-15(10-18)13-11-21(5)20-16(13)17(2,3)4/h6-9,11,15,19H,1-5H3.
What are the key properties of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile?
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile has a molecular weight of 282.39 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile is sourced from PubChem (CID 83091019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).