methyl 2-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate

C23H20N4O3 — CID 6623546

IUPACmethyl 2-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(C)nn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C23H20N4O3/c1-16-20(21(28)24-19-13-7-6-12-18(19)23(29)30-2)22(26-14-8-9-15-26)27(25-16)17-10-4-3-5-11-17/h3-15H,1-2H3,(H,24,28)
InChIKeyPDYVTLPXDVNIMK-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.01
Rot. Bonds5

About methyl 2-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate

methyl 2-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate (PubChem CID 6623546) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 2-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate
PubChem CID6623546
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Namemethyl 2-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(C)nn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C23H20N4O3/c1-16-20(21(28)24-19-13-7-6-12-18(19)23(29)30-2)22(26-14-8-9-15-26)27(25-16)17-10-4-3-5-11-17/h3-15H,1-2H3,(H,24,28)
InChIKeyPDYVTLPXDVNIMK-UHFFFAOYSA-N
XLogP4.01
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate (CID 6623546) is methyl 2-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)c1c(C)nn(-c2ccccc2)c1-n1cccc1.
What is the InChIKey of methyl 2-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate?
The InChIKey is PDYVTLPXDVNIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-16-20(21(28)24-19-13-7-6-12-18(19)23(29)30-2)22(26-14-8-9-15-26)27(25-16)17-10-4-3-5-11-17/h3-15H,1-2H3,(H,24,28).
What are the key properties of methyl 2-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate?
methyl 2-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate has a molecular weight of 400.44 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 6623546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).