3-(5-hept-1-ynylthiophen-3-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole

C27H32N4S — CID 69201976

IUPAC3-(5-hept-1-ynylthiophen-3-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole
SMILESCCCCCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIInChI=1S/C27H32N4S/c1-3-4-5-6-7-8-23-16-22(19-32-23)26-25-17-21-15-20(9-10-24(21)27(25)29-28-26)18-31-13-11-30(2)12-14-31/h9-10,15-16,19H,3-6,11-14,17-18H2,1-2H3,(H,28,29)
InChIKeyQQFCSZGIJHCHGH-UHFFFAOYSA-N
MW444.65 g/mol
LogP5.39
Rot. Bonds6

About 3-(5-hept-1-ynylthiophen-3-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole

3-(5-hept-1-ynylthiophen-3-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole (PubChem CID 69201976) has the molecular formula C27H32N4S and a molecular weight of 444.65 g/mol. Its IUPAC name is 3-(5-hept-1-ynylthiophen-3-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole.

Molecular Properties

Compound Name3-(5-hept-1-ynylthiophen-3-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole
PubChem CID69201976
Molecular FormulaC27H32N4S
Molecular Weight444.65 g/mol
Exact Mass444.23
IUPAC Name3-(5-hept-1-ynylthiophen-3-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole
SMILESCCCCCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1
InChIInChI=1S/C27H32N4S/c1-3-4-5-6-7-8-23-16-22(19-32-23)26-25-17-21-15-20(9-10-24(21)27(25)29-28-26)18-31-13-11-30(2)12-14-31/h9-10,15-16,19H,3-6,11-14,17-18H2,1-2H3,(H,28,29)
InChIKeyQQFCSZGIJHCHGH-UHFFFAOYSA-N
XLogP5.39
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.65
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-hept-1-ynylthiophen-3-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole?
The IUPAC name of 3-(5-hept-1-ynylthiophen-3-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole (CID 69201976) is 3-(5-hept-1-ynylthiophen-3-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole.
What is the SMILES notation for 3-(5-hept-1-ynylthiophen-3-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole?
The canonical SMILES for 3-(5-hept-1-ynylthiophen-3-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole is CCCCCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1.
What is the InChIKey of 3-(5-hept-1-ynylthiophen-3-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole?
The InChIKey is QQFCSZGIJHCHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4S/c1-3-4-5-6-7-8-23-16-22(19-32-23)26-25-17-21-15-20(9-10-24(21)27(25)29-28-26)18-31-13-11-30(2)12-14-31/h9-10,15-16,19H,3-6,11-14,17-18H2,1-2H3,(H,28,29).
What are the key properties of 3-(5-hept-1-ynylthiophen-3-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole?
3-(5-hept-1-ynylthiophen-3-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole has a molecular weight of 444.65 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hept-1-ynylthiophen-3-yl)-6-[(4-methylpiperazin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazole is sourced from PubChem (CID 69201976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).