2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile

C13H19N5O — CID 60692955

IUPAC2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile
SMILESCn1cc(C(=O)N2CCN(C(C)(C)C#N)CC2)cn1
InChIInChI=1S/C13H19N5O/c1-13(2,10-14)18-6-4-17(5-7-18)12(19)11-8-15-16(3)9-11/h8-9H,4-7H2,1-3H3
InChIKeyWHGUBPGEVGGVJA-UHFFFAOYSA-N
MW261.33 g/mol
LogP0.48
Rot. Bonds2

About 2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile

2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile (PubChem CID 60692955) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile
PubChem CID60692955
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile
SMILESCn1cc(C(=O)N2CCN(C(C)(C)C#N)CC2)cn1
InChIInChI=1S/C13H19N5O/c1-13(2,10-14)18-6-4-17(5-7-18)12(19)11-8-15-16(3)9-11/h8-9H,4-7H2,1-3H3
InChIKeyWHGUBPGEVGGVJA-UHFFFAOYSA-N
XLogP0.48
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
N'-hydroxy-2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanimidamide
CID 77012740
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 107728338
2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 82876167
2-methyl-2-[4-(thiadiazole-5-carbonyl)piperazin-1-yl]propanenitrile
CID 65215302
2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 66462416
2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 66128825
2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile
CID 63341182
(2S)-2-cyclohexyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]acetonitrile
CID 94544640
2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 60693017
(3-hydroxyazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63105085
(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 126774144

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile (CID 60692955) is 2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile is Cn1cc(C(=O)N2CCN(C(C)(C)C#N)CC2)cn1.
What is the InChIKey of 2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile?
The InChIKey is WHGUBPGEVGGVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-13(2,10-14)18-6-4-17(5-7-18)12(19)11-8-15-16(3)9-11/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile?
2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile has a molecular weight of 261.33 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 60692955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).