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

C13H18N4 — CID 83089198

IUPAC2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(prop-2-ynylamino)acetonitrile
SMILESC#CCNC(C#N)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C13H18N4/c1-6-7-15-11(8-14)10-9-17(5)16-12(10)13(2,3)4/h1,9,11,15H,7H2,2-5H3
InChIKeyUWSTZCMDJINYSI-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.51
Rot. Bonds3

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

2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(prop-2-ynylamino)acetonitrile (PubChem CID 83089198) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(prop-2-ynylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(prop-2-ynylamino)acetonitrile
PubChem CID83089198
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(prop-2-ynylamino)acetonitrile
SMILESC#CCNC(C#N)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C13H18N4/c1-6-7-15-11(8-14)10-9-17(5)16-12(10)13(2,3)4/h1,9,11,15H,7H2,2-5H3
InChIKeyUWSTZCMDJINYSI-UHFFFAOYSA-N
XLogP1.51
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 83089110
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-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile
CID 83091019
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine
CID 83082202
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-hydroxyethoxy)acetonitrile
CID 103375950
2-(benzylamino)-2-(1,3-dimethylpyrazol-4-yl)acetonitrile
CID 83088857
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylpropylamino)acetic acid
CID 83088868
1-(3-tert-butyl-1-methylpyrazol-4-yl)-3,3,3-trifluoropropan-1-amine
CID 113404126
2-(prop-2-ynylamino)-2-quinolin-8-ylacetonitrile
CID 63969362
3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid
CID 83095088
methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate
CID 83090437

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(prop-2-ynylamino)acetonitrile?
The IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(prop-2-ynylamino)acetonitrile (CID 83089198) is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(prop-2-ynylamino)acetonitrile.
What is the SMILES notation for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(prop-2-ynylamino)acetonitrile?
The canonical SMILES for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(prop-2-ynylamino)acetonitrile is C#CCNC(C#N)c1cn(C)nc1C(C)(C)C.
What is the InChIKey of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(prop-2-ynylamino)acetonitrile?
The InChIKey is UWSTZCMDJINYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-6-7-15-11(8-14)10-9-17(5)16-12(10)13(2,3)4/h1,9,11,15H,7H2,2-5H3.
What are the key properties of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(prop-2-ynylamino)acetonitrile?
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(prop-2-ynylamino)acetonitrile has a molecular weight of 230.31 g/mol, XLogP of 1.51, 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-(prop-2-ynylamino)acetonitrile is sourced from PubChem (CID 83089198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).