dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C24H25ClN2O5 — CID 169389024

IUPACdimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCCOc1ccc(Cl)cc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C24H25ClN2O5/c1-4-5-9-14-32-19-13-12-16(25)15-18(19)21-20(23(28)30-2)22(24(29)31-3)27(26-21)17-10-7-6-8-11-17/h6-8,10-13,15H,4-5,9,14H2,1-3H3
InChIKeyOZBIATGNANPSQX-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.33
Rot. Bonds9

About dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389024) has the molecular formula C24H25ClN2O5 and a molecular weight of 456.93 g/mol. Its IUPAC name is dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389024
Molecular FormulaC24H25ClN2O5
Molecular Weight456.93 g/mol
Exact Mass456.15
IUPAC Namedimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCCOc1ccc(Cl)cc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C24H25ClN2O5/c1-4-5-9-14-32-19-13-12-16(25)15-18(19)21-20(23(28)30-2)22(24(29)31-3)27(26-21)17-10-7-6-8-11-17/h6-8,10-13,15H,4-5,9,14H2,1-3H3
InChIKeyOZBIATGNANPSQX-UHFFFAOYSA-N
XLogP5.33
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid
CID 169388712
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999
dimethyl 3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389021
dimethyl 3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388707
dimethyl 3-[2-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388381
dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389228
dimethyl 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389010
dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387473
dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387570
dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387866
dimethyl 3-(4-fluoro-3-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387796
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169389024) is dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCCCCOc1ccc(Cl)cc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is OZBIATGNANPSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5/c1-4-5-9-14-32-19-13-12-16(25)15-18(19)21-20(23(28)30-2)22(24(29)31-3)27(26-21)17-10-7-6-8-11-17/h6-8,10-13,15H,4-5,9,14H2,1-3H3.
What are the key properties of dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 456.93 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).