dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C30H35N3O7 — CID 169389982

IUPACdimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(COC3CCN(C(=O)OC(C)(C)C)CC3)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C30H35N3O7/c1-30(2,3)40-29(36)32-17-15-23(16-18-32)39-19-20-11-13-21(14-12-20)25-24(27(34)37-4)26(28(35)38-5)33(31-25)22-9-7-6-8-10-22/h6-14,23H,15-19H2,1-5H3
InChIKeyJNSWUOVJTDDWNF-UHFFFAOYSA-N
MW549.62 g/mol
LogP5.03
Rot. Bonds7

About dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389982) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389982
Molecular FormulaC30H35N3O7
Molecular Weight549.62 g/mol
Exact Mass549.25
IUPAC Namedimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(COC3CCN(C(=O)OC(C)(C)C)CC3)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C30H35N3O7/c1-30(2,3)40-29(36)32-17-15-23(16-18-32)39-19-20-11-13-21(14-12-20)25-24(27(34)37-4)26(28(35)38-5)33(31-25)22-9-7-6-8-10-22/h6-14,23H,15-19H2,1-5H3
InChIKeyJNSWUOVJTDDWNF-UHFFFAOYSA-N
XLogP5.03
TPSA109.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389982) is dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(COC3CCN(C(=O)OC(C)(C)C)CC3)cc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is JNSWUOVJTDDWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-30(2,3)40-29(36)32-17-15-23(16-18-32)39-19-20-11-13-21(14-12-20)25-24(27(34)37-4)26(28(35)38-5)33(31-25)22-9-7-6-8-10-22/h6-14,23H,15-19H2,1-5H3.
What are the key properties of dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 549.62 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).