diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate

C17H21N3O4 — CID 10664236

IUPACdiethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate
SMILESCCOC(=O)c1c(C)nn(C(=O)OCC)c1NCc1ccccc1
InChIInChI=1S/C17H21N3O4/c1-4-23-16(21)14-12(3)19-20(17(22)24-5-2)15(14)18-11-13-9-7-6-8-10-13/h6-10,18H,4-5,11H2,1-3H3
InChIKeyJSDUBDFNHQWCBZ-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.98
Rot. Bonds6

About diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate

diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate (PubChem CID 10664236) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate
PubChem CID10664236
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namediethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate
SMILESCCOC(=O)c1c(C)nn(C(=O)OCC)c1NCc1ccccc1
InChIInChI=1S/C17H21N3O4/c1-4-23-16(21)14-12(3)19-20(17(22)24-5-2)15(14)18-11-13-9-7-6-8-10-13/h6-10,18H,4-5,11H2,1-3H3
InChIKeyJSDUBDFNHQWCBZ-UHFFFAOYSA-N
XLogP2.98
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate
CID 852512
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
CID 852511
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215
ethyl 5-(benzylamino)-3-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 53204793
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
ethyl 4-(benzylamino)-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 20924930
ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate
CID 170872042
ethyl 1-[(2-hydroxyphenyl)methylamino]-3,5-dimethylpyrazole-4-carboxylate
CID 20590616
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224
[2-(benzylamino)-2-oxoethyl] 2,6-dimethylbenzoate
CID 171350713
5-(benzylamino)-1-methyltriazole-4-carboxamide
CID 12745324

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate?
The IUPAC name of diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate (CID 10664236) is diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate.
What is the SMILES notation for diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate?
The canonical SMILES for diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate is CCOC(=O)c1c(C)nn(C(=O)OCC)c1NCc1ccccc1.
What is the InChIKey of diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate?
The InChIKey is JSDUBDFNHQWCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-23-16(21)14-12(3)19-20(17(22)24-5-2)15(14)18-11-13-9-7-6-8-10-13/h6-10,18H,4-5,11H2,1-3H3.
What are the key properties of diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate?
diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate is sourced from PubChem (CID 10664236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).