dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C26H31N3O4 — CID 169387957

IUPACdimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(CN(C(C)C)C(C)C)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H31N3O4/c1-17(2)28(18(3)4)16-19-11-10-12-20(15-19)23-22(25(30)32-5)24(26(31)33-6)29(27-23)21-13-8-7-9-14-21/h7-15,17-18H,16H2,1-6H3
InChIKeyHXAVUPYEMGWFCX-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.73
Rot. Bonds8

About dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387957) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387957
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Namedimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(CN(C(C)C)C(C)C)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H31N3O4/c1-17(2)28(18(3)4)16-19-11-10-12-20(15-19)23-22(25(30)32-5)24(26(31)33-6)29(27-23)21-13-8-7-9-14-21/h7-15,17-18H,16H2,1-6H3
InChIKeyHXAVUPYEMGWFCX-UHFFFAOYSA-N
XLogP4.73
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387955
dimethyl 3-[3-[(4-fluorophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387925
dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389848
dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate
CID 169387840
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388411
dimethyl 3-[3-(5-methylfuran-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387600
dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388401
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387834

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169387957) is dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cccc(CN(C(C)C)C(C)C)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is HXAVUPYEMGWFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-17(2)28(18(3)4)16-19-11-10-12-20(15-19)23-22(25(30)32-5)24(26(31)33-6)29(27-23)21-13-8-7-9-14-21/h7-15,17-18H,16H2,1-6H3.
What are the key properties of dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).