dimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate

C19H24N4O5 — CID 22196448

IUPACdimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(C)Cc2cnn(C)c2C)c1
InChIInChI=1S/C19H24N4O5/c1-12-14(9-20-23(12)3)10-22(2)11-17(24)21-16-8-13(18(25)27-4)6-7-15(16)19(26)28-5/h6-9H,10-11H2,1-5H3,(H,21,24)
InChIKeyXPBNAYVLEXKMIV-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.37
Rot. Bonds7

About dimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 22196448) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is dimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID22196448
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Namedimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(C)Cc2cnn(C)c2C)c1
InChIInChI=1S/C19H24N4O5/c1-12-14(9-20-23(12)3)10-22(2)11-17(24)21-16-8-13(18(25)27-4)6-7-15(16)19(26)28-5/h6-9H,10-11H2,1-5H3,(H,21,24)
InChIKeyXPBNAYVLEXKMIV-UHFFFAOYSA-N
XLogP1.37
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzamide
CID 22196447
2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 22196432
methyl 2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetate
CID 22196471
N-(4-bromophenyl)-2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetamide
CID 17378412
dimethyl 5-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22196393
N-(3-chloro-4-fluorophenyl)-2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetamide
CID 22196482
methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 79578378
N-(1,5-dimethylpyrazol-4-yl)-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
CID 134702432
dimethyl 2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126256600
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126276858
dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 110697209

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate (CID 22196448) is dimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(C)Cc2cnn(C)c2C)c1.
What is the InChIKey of dimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is XPBNAYVLEXKMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-12-14(9-20-23(12)3)10-22(2)11-17(24)21-16-8-13(18(25)27-4)6-7-15(16)19(26)28-5/h6-9H,10-11H2,1-5H3,(H,21,24).
What are the key properties of dimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 388.42 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 22196448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).