dimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C27H31N3O4 — CID 169387955

IUPACdimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(CN(C)C3CCCCC3)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H31N3O4/c1-29(21-13-6-4-7-14-21)18-19-11-10-12-20(17-19)24-23(26(31)33-2)25(27(32)34-3)30(28-24)22-15-8-5-9-16-22/h5,8-12,15-17,21H,4,6-7,13-14,18H2,1-3H3
InChIKeyVLJGWUWJVZKYQD-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.88
Rot. Bonds7

About dimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387955) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is dimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387955
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Namedimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(CN(C)C3CCCCC3)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H31N3O4/c1-29(21-13-6-4-7-14-21)18-19-11-10-12-20(17-19)24-23(26(31)33-2)25(27(32)34-3)30(28-24)22-15-8-5-9-16-22/h5,8-12,15-17,21H,4,6-7,13-14,18H2,1-3H3
InChIKeyVLJGWUWJVZKYQD-UHFFFAOYSA-N
XLogP4.88
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387957
dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389848
dimethyl 3-[3-[(4-fluorophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387925
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate
CID 169387840
dimethyl 3-[4-[ethyl(methyl)amino]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388728
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-[4-(cyclopropylmethoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388048
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169387955) is dimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cccc(CN(C)C3CCCCC3)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is VLJGWUWJVZKYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-29(21-13-6-4-7-14-21)18-19-11-10-12-20(17-19)24-23(26(31)33-2)25(27(32)34-3)30(28-24)22-15-8-5-9-16-22/h5,8-12,15-17,21H,4,6-7,13-14,18H2,1-3H3.
What are the key properties of dimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).