1-benzyl-5-[(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile

C17H20N6 — CID 663086

IUPAC1-benzyl-5-[(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile
SMILESCN1CCN(C=Nc2c(C#N)cnn2Cc2ccccc2)CC1
InChIInChI=1S/C17H20N6/c1-21-7-9-22(10-8-21)14-19-17-16(11-18)12-20-23(17)13-15-5-3-2-4-6-15/h2-6,12,14H,7-10,13H2,1H3
InChIKeyHVYCYQYGTWVDRW-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.71
Rot. Bonds4

About 1-benzyl-5-[(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile

1-benzyl-5-[(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile (PubChem CID 663086) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-benzyl-5-[(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-[(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile
PubChem CID663086
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name1-benzyl-5-[(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile
SMILESCN1CCN(C=Nc2c(C#N)cnn2Cc2ccccc2)CC1
InChIInChI=1S/C17H20N6/c1-21-7-9-22(10-8-21)14-19-17-16(11-18)12-20-23(17)13-15-5-3-2-4-6-15/h2-6,12,14H,7-10,13H2,1H3
InChIKeyHVYCYQYGTWVDRW-UHFFFAOYSA-N
XLogP1.71
TPSA60.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile?
The IUPAC name of 1-benzyl-5-[(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile (CID 663086) is 1-benzyl-5-[(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-benzyl-5-[(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile?
The canonical SMILES for 1-benzyl-5-[(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile is CN1CCN(C=Nc2c(C#N)cnn2Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-5-[(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile?
The InChIKey is HVYCYQYGTWVDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c1-21-7-9-22(10-8-21)14-19-17-16(11-18)12-20-23(17)13-15-5-3-2-4-6-15/h2-6,12,14H,7-10,13H2,1H3.
What are the key properties of 1-benzyl-5-[(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile?
1-benzyl-5-[(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile has a molecular weight of 308.39 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(4-methylpiperazin-1-yl)methylideneamino]pyrazole-4-carbonitrile is sourced from PubChem (CID 663086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).