methyl 3-methyl-4-[[[4-(1-methylpyrazol-4-yl)-4-oxobutanoyl]amino]methyl]benzoate

C18H21N3O4 — CID 167821798

IUPACmethyl 3-methyl-4-[[[4-(1-methylpyrazol-4-yl)-4-oxobutanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CCC(=O)c2cnn(C)c2)c(C)c1
InChIInChI=1S/C18H21N3O4/c1-12-8-13(18(24)25-3)4-5-14(12)9-19-17(23)7-6-16(22)15-10-20-21(2)11-15/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,23)
InChIKeyDPGGUFJELYAPJS-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.79
Rot. Bonds7

About methyl 3-methyl-4-[[[4-(1-methylpyrazol-4-yl)-4-oxobutanoyl]amino]methyl]benzoate

methyl 3-methyl-4-[[[4-(1-methylpyrazol-4-yl)-4-oxobutanoyl]amino]methyl]benzoate (PubChem CID 167821798) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 3-methyl-4-[[[4-(1-methylpyrazol-4-yl)-4-oxobutanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[[[4-(1-methylpyrazol-4-yl)-4-oxobutanoyl]amino]methyl]benzoate
PubChem CID167821798
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 3-methyl-4-[[[4-(1-methylpyrazol-4-yl)-4-oxobutanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CCC(=O)c2cnn(C)c2)c(C)c1
InChIInChI=1S/C18H21N3O4/c1-12-8-13(18(24)25-3)4-5-14(12)9-19-17(23)7-6-16(22)15-10-20-21(2)11-15/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,23)
InChIKeyDPGGUFJELYAPJS-UHFFFAOYSA-N
XLogP1.79
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[[[4-(1-methylpyrazol-4-yl)-4-oxobutanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-methyl-4-[[[4-(1-methylpyrazol-4-yl)-4-oxobutanoyl]amino]methyl]benzoate (CID 167821798) is methyl 3-methyl-4-[[[4-(1-methylpyrazol-4-yl)-4-oxobutanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[[[4-(1-methylpyrazol-4-yl)-4-oxobutanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-methyl-4-[[[4-(1-methylpyrazol-4-yl)-4-oxobutanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CCC(=O)c2cnn(C)c2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[[[4-(1-methylpyrazol-4-yl)-4-oxobutanoyl]amino]methyl]benzoate?
The InChIKey is DPGGUFJELYAPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-8-13(18(24)25-3)4-5-14(12)9-19-17(23)7-6-16(22)15-10-20-21(2)11-15/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,23).
What are the key properties of methyl 3-methyl-4-[[[4-(1-methylpyrazol-4-yl)-4-oxobutanoyl]amino]methyl]benzoate?
methyl 3-methyl-4-[[[4-(1-methylpyrazol-4-yl)-4-oxobutanoyl]amino]methyl]benzoate has a molecular weight of 343.38 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[[[4-(1-methylpyrazol-4-yl)-4-oxobutanoyl]amino]methyl]benzoate is sourced from PubChem (CID 167821798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).