dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C23H23ClN2O6 — CID 169388827

IUPACdimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(Cl)cc(OC)c2OC(C)C)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H23ClN2O6/c1-13(2)32-21-16(11-14(24)12-17(21)29-3)19-18(22(27)30-4)20(23(28)31-5)26(25-19)15-9-7-6-8-10-15/h6-13H,1-5H3
InChIKeyPHFSHJFHDOVSHK-UHFFFAOYSA-N
MW458.90 g/mol
LogP4.56
Rot. Bonds7

About dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388827) has the molecular formula C23H23ClN2O6 and a molecular weight of 458.90 g/mol. Its IUPAC name is dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388827
Molecular FormulaC23H23ClN2O6
Molecular Weight458.90 g/mol
Exact Mass458.12
IUPAC Namedimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(Cl)cc(OC)c2OC(C)C)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H23ClN2O6/c1-13(2)32-21-16(11-14(24)12-17(21)29-3)19-18(22(27)30-4)20(23(28)31-5)26(25-19)15-9-7-6-8-10-15/h6-13H,1-5H3
InChIKeyPHFSHJFHDOVSHK-UHFFFAOYSA-N
XLogP4.56
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-(2,4-dichloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389493
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid
CID 169388712
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-(2,3-difluoro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387659
dimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389041
dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169390143
dimethyl 3-[2-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388381
dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate
CID 169390229
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169388827) is dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc(Cl)cc(OC)c2OC(C)C)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is PHFSHJFHDOVSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O6/c1-13(2)32-21-16(11-14(24)12-17(21)29-3)19-18(22(27)30-4)20(23(28)31-5)26(25-19)15-9-7-6-8-10-15/h6-13H,1-5H3.
What are the key properties of dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 458.90 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).