5-(4-methylpiperazin-1-yl)-1H-pyrazole-4-carbaldehyde

C9H14N4O — CID 91098401

IUPAC5-(4-methylpiperazin-1-yl)-1H-pyrazole-4-carbaldehyde
SMILESCN1CCN(c2[nH]ncc2C=O)CC1
InChIInChI=1S/C9H14N4O/c1-12-2-4-13(5-3-12)9-8(7-14)6-10-11-9/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyDUFSQVBEWPWHLD-UHFFFAOYSA-N
MW194.24 g/mol
LogP-0.03
Rot. Bonds2

About 5-(4-methylpiperazin-1-yl)-1H-pyrazole-4-carbaldehyde

5-(4-methylpiperazin-1-yl)-1H-pyrazole-4-carbaldehyde (PubChem CID 91098401) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-1H-pyrazole-4-carbaldehyde
PubChem CID91098401
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name5-(4-methylpiperazin-1-yl)-1H-pyrazole-4-carbaldehyde
SMILESCN1CCN(c2[nH]ncc2C=O)CC1
InChIInChI=1S/C9H14N4O/c1-12-2-4-13(5-3-12)9-8(7-14)6-10-11-9/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyDUFSQVBEWPWHLD-UHFFFAOYSA-N
XLogP-0.03
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-1H-pyrazole-4-carbaldehyde (CID 91098401) is 5-(4-methylpiperazin-1-yl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-1H-pyrazole-4-carbaldehyde is CN1CCN(c2[nH]ncc2C=O)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is DUFSQVBEWPWHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c1-12-2-4-13(5-3-12)9-8(7-14)6-10-11-9/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 5-(4-methylpiperazin-1-yl)-1H-pyrazole-4-carbaldehyde?
5-(4-methylpiperazin-1-yl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 194.24 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 91098401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).