methyl 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoate

C20H20N4O3 — CID 137425472

IUPACmethyl 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoate
SMILESCNC(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1cccc(C(=O)OC)c1
InChIInChI=1S/C20H20N4O3/c1-21-18(14-4-3-5-15(10-14)20(26)27-2)19(25)24-17-8-6-13(7-9-17)16-11-22-23-12-16/h3-12,18,21H,1-2H3,(H,22,23)(H,24,25)
InChIKeyMBDYSGZDFPAWQR-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.76
Rot. Bonds6

About methyl 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoate

methyl 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoate (PubChem CID 137425472) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoate
PubChem CID137425472
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoate
SMILESCNC(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1cccc(C(=O)OC)c1
InChIInChI=1S/C20H20N4O3/c1-21-18(14-4-3-5-15(10-14)20(26)27-2)19(25)24-17-8-6-13(7-9-17)16-11-22-23-12-16/h3-12,18,21H,1-2H3,(H,22,23)(H,24,25)
InChIKeyMBDYSGZDFPAWQR-UHFFFAOYSA-N
XLogP2.76
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoate?
The IUPAC name of methyl 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoate (CID 137425472) is methyl 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoate.
What is the SMILES notation for methyl 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoate?
The canonical SMILES for methyl 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoate is CNC(C(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoate?
The InChIKey is MBDYSGZDFPAWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-21-18(14-4-3-5-15(10-14)20(26)27-2)19(25)24-17-8-6-13(7-9-17)16-11-22-23-12-16/h3-12,18,21H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of methyl 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoate?
methyl 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoate has a molecular weight of 364.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(methylamino)-2-oxo-2-[4-(1H-pyrazol-4-yl)anilino]ethyl]benzoate is sourced from PubChem (CID 137425472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).