1-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazole-4-carbaldehyde

C13H22N4O — CID 165457665

IUPAC1-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazole-4-carbaldehyde
SMILESCC(C)N1CCN(Cc2nn(C)cc2C=O)CC1
InChIInChI=1S/C13H22N4O/c1-11(2)17-6-4-16(5-7-17)9-13-12(10-18)8-15(3)14-13/h8,10-11H,4-7,9H2,1-3H3
InChIKeyIZQFZBXIGOXUAZ-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.76
Rot. Bonds4

About 1-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazole-4-carbaldehyde

1-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazole-4-carbaldehyde (PubChem CID 165457665) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazole-4-carbaldehyde
PubChem CID165457665
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazole-4-carbaldehyde
SMILESCC(C)N1CCN(Cc2nn(C)cc2C=O)CC1
InChIInChI=1S/C13H22N4O/c1-11(2)17-6-4-16(5-7-17)9-13-12(10-18)8-15(3)14-13/h8,10-11H,4-7,9H2,1-3H3
InChIKeyIZQFZBXIGOXUAZ-UHFFFAOYSA-N
XLogP0.76
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazole-4-carbaldehyde (CID 165457665) is 1-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazole-4-carbaldehyde is CC(C)N1CCN(Cc2nn(C)cc2C=O)CC1.
What is the InChIKey of 1-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazole-4-carbaldehyde?
The InChIKey is IZQFZBXIGOXUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-11(2)17-6-4-16(5-7-17)9-13-12(10-18)8-15(3)14-13/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of 1-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazole-4-carbaldehyde?
1-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazole-4-carbaldehyde has a molecular weight of 250.35 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 165457665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).