5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophene-2-carbaldehyde

C21H22N4OS — CID 87732507

IUPAC5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophene-2-carbaldehyde
SMILESCN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(C=O)s2)CC1
InChIInChI=1S/C21H22N4OS/c1-24-6-8-25(9-7-24)12-14-2-4-17-15(10-14)11-18-20(17)22-23-21(18)19-5-3-16(13-26)27-19/h2-5,10,13H,6-9,11-12H2,1H3,(H,22,23)
InChIKeyXDWSBUJZRDWIFN-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.27
Rot. Bonds4

About 5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophene-2-carbaldehyde

5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophene-2-carbaldehyde (PubChem CID 87732507) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophene-2-carbaldehyde
PubChem CID87732507
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophene-2-carbaldehyde
SMILESCN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(C=O)s2)CC1
InChIInChI=1S/C21H22N4OS/c1-24-6-8-25(9-7-24)12-14-2-4-17-15(10-14)11-18-20(17)22-23-21(18)19-5-3-16(13-26)27-19/h2-5,10,13H,6-9,11-12H2,1H3,(H,22,23)
InChIKeyXDWSBUJZRDWIFN-UHFFFAOYSA-N
XLogP3.27
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
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 5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophene-2-carbaldehyde (CID 87732507) is 5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophene-2-carbaldehyde is CN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(C=O)s2)CC1.
What is the InChIKey of 5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophene-2-carbaldehyde?
The InChIKey is XDWSBUJZRDWIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-24-6-8-25(9-7-24)12-14-2-4-17-15(10-14)11-18-20(17)22-23-21(18)19-5-3-16(13-26)27-19/h2-5,10,13H,6-9,11-12H2,1H3,(H,22,23).
What are the key properties of 5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophene-2-carbaldehyde?
5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophene-2-carbaldehyde has a molecular weight of 378.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 87732507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).