1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde

C16H19FN4O — CID 42875353

IUPAC1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde
SMILESCc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1C=O
InChIInChI=1S/C16H19FN4O/c1-12-15(11-22)16(20-8-6-19(2)7-9-20)21(18-12)14-5-3-4-13(17)10-14/h3-5,10-11H,6-9H2,1-2H3
InChIKeyQMXRRDLEDVRMLJ-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.88
Rot. Bonds3

About 1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde

1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde (PubChem CID 42875353) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde
PubChem CID42875353
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde
SMILESCc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1C=O
InChIInChI=1S/C16H19FN4O/c1-12-15(11-22)16(20-8-6-19(2)7-9-20)21(18-12)14-5-3-4-13(17)10-14/h3-5,10-11H,6-9H2,1-2H3
InChIKeyQMXRRDLEDVRMLJ-UHFFFAOYSA-N
XLogP1.88
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.88
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-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde (CID 42875353) is 1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde is Cc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1C=O.
What is the InChIKey of 1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde?
The InChIKey is QMXRRDLEDVRMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-12-15(11-22)16(20-8-6-19(2)7-9-20)21(18-12)14-5-3-4-13(17)10-14/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde?
1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde has a molecular weight of 302.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 42875353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).