methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate

C25H29F2N5O2 — CID 72546772

IUPACmethyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nn(-c3ccc(F)cc3F)cc2CNCCN2CCN(C)CC2)cc1
InChIInChI=1S/C25H29F2N5O2/c1-30-11-13-31(14-12-30)10-9-28-16-20-17-32(23-8-7-21(26)15-22(23)27)29-24(20)18-3-5-19(6-4-18)25(33)34-2/h3-8,15,17,28H,9-14,16H2,1-2H3
InChIKeyKXGQLMQVIHXLHI-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.94
Rot. Bonds8

About methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate

methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate (PubChem CID 72546772) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate
PubChem CID72546772
Molecular FormulaC25H29F2N5O2
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Namemethyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nn(-c3ccc(F)cc3F)cc2CNCCN2CCN(C)CC2)cc1
InChIInChI=1S/C25H29F2N5O2/c1-30-11-13-31(14-12-30)10-9-28-16-20-17-32(23-8-7-21(26)15-22(23)27)29-24(20)18-3-5-19(6-4-18)25(33)34-2/h3-8,15,17,28H,9-14,16H2,1-2H3
InChIKeyKXGQLMQVIHXLHI-UHFFFAOYSA-N
XLogP2.94
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate?
The IUPAC name of methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate (CID 72546772) is methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate is COC(=O)c1ccc(-c2nn(-c3ccc(F)cc3F)cc2CNCCN2CCN(C)CC2)cc1.
What is the InChIKey of methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate?
The InChIKey is KXGQLMQVIHXLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-30-11-13-31(14-12-30)10-9-28-16-20-17-32(23-8-7-21(26)15-22(23)27)29-24(20)18-3-5-19(6-4-18)25(33)34-2/h3-8,15,17,28H,9-14,16H2,1-2H3.
What are the key properties of methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate?
methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate has a molecular weight of 469.54 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate is sourced from PubChem (CID 72546772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).