2,2-dimethyl-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanenitrile

C13H22N4 — CID 104587141

IUPAC2,2-dimethyl-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanenitrile
SMILESCC(C)c1nn(C)cc1CNCC(C)(C)C#N
InChIInChI=1S/C13H22N4/c1-10(2)12-11(7-17(5)16-12)6-15-9-13(3,4)8-14/h7,10,15H,6,9H2,1-5H3
InChIKeyMQGZAPCYMTZBNA-UHFFFAOYSA-N
MW234.35 g/mol
LogP2.18
Rot. Bonds5

About 2,2-dimethyl-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanenitrile

2,2-dimethyl-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanenitrile (PubChem CID 104587141) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanenitrile
PubChem CID104587141
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name2,2-dimethyl-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanenitrile
SMILESCC(C)c1nn(C)cc1CNCC(C)(C)C#N
InChIInChI=1S/C13H22N4/c1-10(2)12-11(7-17(5)16-12)6-15-9-13(3,4)8-14/h7,10,15H,6,9H2,1-5H3
InChIKeyMQGZAPCYMTZBNA-UHFFFAOYSA-N
XLogP2.18
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 43755117
N,N,2,2-tetramethyl-N'-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 43758950
4,4-dimethyl-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]pentan-1-ol
CID 75441181
2-ethyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfanylbutan-1-amine
CID 103702126
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]prop-2-en-1-amine
CID 43755432
1-(1,3-dimethylpyrazol-4-yl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 112705302
N'-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 60888952
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-phenylmethanamine
CID 43757047
4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pentan-1-amine
CID 54893522
2-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]acetamide
CID 43754758
N',N'-diethyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 43761834
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79353474

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanenitrile?
The IUPAC name of 2,2-dimethyl-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanenitrile (CID 104587141) is 2,2-dimethyl-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanenitrile is CC(C)c1nn(C)cc1CNCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanenitrile?
The InChIKey is MQGZAPCYMTZBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-10(2)12-11(7-17(5)16-12)6-15-9-13(3,4)8-14/h7,10,15H,6,9H2,1-5H3.
What are the key properties of 2,2-dimethyl-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanenitrile?
2,2-dimethyl-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanenitrile has a molecular weight of 234.35 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propanenitrile is sourced from PubChem (CID 104587141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).