dimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C26H28FN3O4 — CID 169387952

IUPACdimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(CN3CCCC(C)C3)c(F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H28FN3O4/c1-17-8-7-13-29(15-17)16-19-12-11-18(14-21(19)27)23-22(25(31)33-2)24(26(32)34-3)30(28-23)20-9-5-4-6-10-20/h4-6,9-12,14,17H,7-8,13,15-16H2,1-3H3
InChIKeyGUQILMITFCSKRQ-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.48
Rot. Bonds6

About dimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387952) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is dimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387952
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Namedimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(CN3CCCC(C)C3)c(F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H28FN3O4/c1-17-8-7-13-29(15-17)16-19-12-11-18(14-21(19)27)23-22(25(31)33-2)24(26(32)34-3)30(28-23)20-9-5-4-6-10-20/h4-6,9-12,14,17H,7-8,13,15-16H2,1-3H3
InChIKeyGUQILMITFCSKRQ-UHFFFAOYSA-N
XLogP4.48
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387890
dimethyl 3-[4-(difluoromethoxy)-3-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387687
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
dimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388002
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388331
dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388081
dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389848
dimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387955
dimethyl 3-[1-[(4-fluorophenyl)methyl]indol-6-yl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389116
dimethyl 3-(3-carbamoyl-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389662
dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389616

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169387952) is dimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(CN3CCCC(C)C3)c(F)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is GUQILMITFCSKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-17-8-7-13-29(15-17)16-19-12-11-18(14-21(19)27)23-22(25(31)33-2)24(26(32)34-3)30(28-23)20-9-5-4-6-10-20/h4-6,9-12,14,17H,7-8,13,15-16H2,1-3H3.
What are the key properties of dimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 465.53 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).