methyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate

C31H30N4O4 — CID 2841693

IUPACmethyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C31H30N4O4/c1-20-26(29(36)34(32(20)3)24-12-8-6-9-13-24)28(22-16-18-23(19-17-22)31(38)39-5)27-21(2)33(4)35(30(27)37)25-14-10-7-11-15-25/h6-19,28H,1-5H3
InChIKeyPOJDLKNEYKECPH-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.25
Rot. Bonds6

About methyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate

methyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate (PubChem CID 2841693) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is methyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate
PubChem CID2841693
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Namemethyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C31H30N4O4/c1-20-26(29(36)34(32(20)3)24-12-8-6-9-13-24)28(22-16-18-23(19-17-22)31(38)39-5)27-21(2)33(4)35(30(27)37)25-14-10-7-11-15-25/h6-19,28H,1-5H3
InChIKeyPOJDLKNEYKECPH-UHFFFAOYSA-N
XLogP4.25
TPSA80.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate 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 methyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate?
The IUPAC name of methyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate (CID 2841693) is methyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate is COC(=O)c1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of methyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate?
The InChIKey is POJDLKNEYKECPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-20-26(29(36)34(32(20)3)24-12-8-6-9-13-24)28(22-16-18-23(19-17-22)31(38)39-5)27-21(2)33(4)35(30(27)37)25-14-10-7-11-15-25/h6-19,28H,1-5H3.
What are the key properties of methyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate?
methyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate has a molecular weight of 522.61 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]benzoate is sourced from PubChem (CID 2841693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).