2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile

C12H17N5O — CID 66128615

IUPAC2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile
SMILESCc1cc(C(=O)N2CCN(CC#N)CC2)n(C)n1
InChIInChI=1S/C12H17N5O/c1-10-9-11(15(2)14-10)12(18)17-7-5-16(4-3-13)6-8-17/h9H,4-8H2,1-2H3
InChIKeyODPRJQGHKOWDNJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.01
Rot. Bonds2

About 2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile

2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile (PubChem CID 66128615) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile
PubChem CID66128615
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile
SMILESCc1cc(C(=O)N2CCN(CC#N)CC2)n(C)n1
InChIInChI=1S/C12H17N5O/c1-10-9-11(15(2)14-10)12(18)17-7-5-16(4-3-13)6-8-17/h9H,4-8H2,1-2H3
InChIKeyODPRJQGHKOWDNJ-UHFFFAOYSA-N
XLogP0.01
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile (CID 66128615) is 2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile is Cc1cc(C(=O)N2CCN(CC#N)CC2)n(C)n1.
What is the InChIKey of 2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile?
The InChIKey is ODPRJQGHKOWDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-10-9-11(15(2)14-10)12(18)17-7-5-16(4-3-13)6-8-17/h9H,4-8H2,1-2H3.
What are the key properties of 2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile?
2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile has a molecular weight of 247.30 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 66128615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).