dimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C27H32N4O5 — CID 169388969

IUPACdimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2OCCCN2CCN(C)CC2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H32N4O5/c1-29-15-17-30(18-16-29)14-9-19-36-22-13-8-7-12-21(22)24-23(26(32)34-2)25(27(33)35-3)31(28-24)20-10-5-4-6-11-20/h4-8,10-13H,9,14-19H2,1-3H3
InChIKeyHZRZTMSZHKMDOA-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.13
Rot. Bonds9

About dimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388969) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is dimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388969
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Namedimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2OCCCN2CCN(C)CC2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H32N4O5/c1-29-15-17-30(18-16-29)14-9-19-36-22-13-8-7-12-21(22)24-23(26(32)34-2)25(27(33)35-3)31(28-24)20-10-5-4-6-11-20/h4-8,10-13H,9,14-19H2,1-3H3
InChIKeyHZRZTMSZHKMDOA-UHFFFAOYSA-N
XLogP3.13
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999
dimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388845
dimethyl 3-[2-(2-methylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387677
dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388522
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389024
dimethyl 3-[2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388382
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid
CID 169388712
dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389228
dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389920
dimethyl 3-[2-(4-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388183
dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388008

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388969) is dimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccccc2OCCCN2CCN(C)CC2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is HZRZTMSZHKMDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-29-15-17-30(18-16-29)14-9-19-36-22-13-8-7-12-21(22)24-23(26(32)34-2)25(27(33)35-3)31(28-24)20-10-5-4-6-11-20/h4-8,10-13H,9,14-19H2,1-3H3.
What are the key properties of dimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 492.58 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).