methyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate

C16H16ClN3O4 — CID 134063107

IUPACmethyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C(=O)c2c(C)nn(C)c2C)ccc1Cl
InChIInChI=1S/C16H16ClN3O4/c1-8-13(9(2)20(3)19-8)14(21)15(22)18-10-5-6-12(17)11(7-10)16(23)24-4/h5-7H,1-4H3,(H,18,22)
InChIKeyJIPIGXFQEQZUSY-UHFFFAOYSA-N
MW349.77 g/mol
LogP2.30
Rot. Bonds4

About methyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate

methyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate (PubChem CID 134063107) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate
PubChem CID134063107
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Namemethyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C(=O)c2c(C)nn(C)c2C)ccc1Cl
InChIInChI=1S/C16H16ClN3O4/c1-8-13(9(2)20(3)19-8)14(21)15(22)18-10-5-6-12(17)11(7-10)16(23)24-4/h5-7H,1-4H3,(H,18,22)
InChIKeyJIPIGXFQEQZUSY-UHFFFAOYSA-N
XLogP2.30
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-piperidin-1-ylphenyl)-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 52692875
methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
CID 43672647
N-(2-methyl-1,3-benzoxazol-6-yl)-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 86923775
N-[4-(2-methoxyphenoxy)phenyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 27054340
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 17461114
N,N-diethyl-4-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzamide
CID 17458643
N-(2,5-dimethoxyphenyl)-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 134061803
N-(3,4-dimethoxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 36763541
methyl 2-chloro-5-[(4-chlorophenyl)carbamoylamino]benzoate
CID 84514488
methyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
CID 65192423
N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 82884303
methyl 2-chloro-5-(3-chloropropanoylamino)benzoate
CID 43696506

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate (CID 134063107) is methyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)C(=O)c2c(C)nn(C)c2C)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate?
The InChIKey is JIPIGXFQEQZUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-8-13(9(2)20(3)19-8)14(21)15(22)18-10-5-6-12(17)11(7-10)16(23)24-4/h5-7H,1-4H3,(H,18,22).
What are the key properties of methyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate has a molecular weight of 349.77 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 134063107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).