dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate

C23H23ClN2O5 — CID 169388761

IUPACdimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCC(C)Oc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1Cl
InChIInChI=1S/C23H23ClN2O5/c1-5-14(2)31-18-12-11-15(13-17(18)24)20-19(22(27)29-3)21(23(28)30-4)26(25-20)16-9-7-6-8-10-16/h6-14H,5H2,1-4H3
InChIKeyCLSPWZYESMFVIU-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.94
Rot. Bonds7

About dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388761) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388761
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Namedimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCC(C)Oc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1Cl
InChIInChI=1S/C23H23ClN2O5/c1-5-14(2)31-18-12-11-15(13-17(18)24)20-19(22(27)29-3)21(23(28)30-4)26(25-20)16-9-7-6-8-10-16/h6-14H,5H2,1-4H3
InChIKeyCLSPWZYESMFVIU-UHFFFAOYSA-N
XLogP4.94
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388707
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389442
2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid
CID 169388804
dimethyl 1-phenyl-3-(4-propan-2-yloxy-3-prop-2-enylphenyl)pyrazole-4,5-dicarboxylate
CID 169388836
dimethyl 3-[4-(difluoromethoxy)-3-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387687
dimethyl 3-[4-(2-chlorophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388413
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044
dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389057

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169388761) is dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCC(C)Oc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1Cl.
What is the InChIKey of dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is CLSPWZYESMFVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-5-14(2)31-18-12-11-15(13-17(18)24)20-19(22(27)29-3)21(23(28)30-4)26(25-20)16-9-7-6-8-10-16/h6-14H,5H2,1-4H3.
What are the key properties of dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 442.90 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).