2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]acetonitrile

C12H17N5O — CID 113246506

IUPAC2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]acetonitrile
SMILESCC(C(=O)N1CCN(CC#N)CC1)n1cccn1
InChIInChI=1S/C12H17N5O/c1-11(17-5-2-4-14-17)12(18)16-9-7-15(6-3-13)8-10-16/h2,4-5,11H,6-10H2,1H3
InChIKeyMVFDOHJTSZQNPV-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.11
Rot. Bonds3

About 2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]acetonitrile

2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]acetonitrile (PubChem CID 113246506) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]acetonitrile
PubChem CID113246506
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]acetonitrile
SMILESCC(C(=O)N1CCN(CC#N)CC1)n1cccn1
InChIInChI=1S/C12H17N5O/c1-11(17-5-2-4-14-17)12(18)16-9-7-15(6-3-13)8-10-16/h2,4-5,11H,6-10H2,1H3
InChIKeyMVFDOHJTSZQNPV-UHFFFAOYSA-N
XLogP0.11
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-pyrazol-1-ylpropan-1-one
CID 51076824
2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]propanoic acid
CID 62317777
1-morpholin-4-yl-2-pyrazol-1-ylpropan-1-one
CID 51076822
1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 122336778
2-pyrazol-1-yl-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one
CID 121165072
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 94036108
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 53498065
(2R)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylpropan-1-one
CID 124506573
1-[(2S)-2-pyrazol-1-ylpropanoyl]azetidine-3-carboxylic acid
CID 129493584
5-(2-pyrazol-1-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
CID 119068617
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 70726909
(2S)-1-[4-(3-methylphenyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 94004421

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]acetonitrile (CID 113246506) is 2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]acetonitrile is CC(C(=O)N1CCN(CC#N)CC1)n1cccn1.
What is the InChIKey of 2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]acetonitrile?
The InChIKey is MVFDOHJTSZQNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-11(17-5-2-4-14-17)12(18)16-9-7-15(6-3-13)8-10-16/h2,4-5,11H,6-10H2,1H3.
What are the key properties of 2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]acetonitrile?
2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]acetonitrile has a molecular weight of 247.30 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 113246506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).