ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate

C17H22N4O3 — CID 119732428

IUPACethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)CC(C)N)c2)c1C
InChIInChI=1S/C17H22N4O3/c1-4-24-17(23)15-10-19-21(12(15)3)14-7-5-6-13(9-14)20-16(22)8-11(2)18/h5-7,9-11H,4,8,18H2,1-3H3,(H,20,22)
InChIKeyUVYGSGKZUKLHRB-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.03
Rot. Bonds6

About ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 119732428) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID119732428
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nameethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)CC(C)N)c2)c1C
InChIInChI=1S/C17H22N4O3/c1-4-24-17(23)15-10-19-21(12(15)3)14-7-5-6-13(9-14)20-16(22)8-11(2)18/h5-7,9-11H,4,8,18H2,1-3H3,(H,20,22)
InChIKeyUVYGSGKZUKLHRB-UHFFFAOYSA-N
XLogP2.03
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
CID 119294307
ethyl 5-methyl-1-[3-(pyrazine-2-carbonylamino)phenyl]pyrazole-4-carboxylate
CID 43068470
ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate
CID 38606807
ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate
CID 33256895
ethyl 1-[3-[(1-aminocyclohexanecarbonyl)amino]phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
CID 119294325
ethyl 1-[3-[(2-bromo-5-fluorobenzoyl)amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 43068484
ethyl 5-methyl-1-[3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 33254821
ethyl 5-methyl-1-[3-[(4-methylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 51116612
ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 120925521
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
ethyl 1-[3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate
CID 38606446
ethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 47042058

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate (CID 119732428) is ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(NC(=O)CC(C)N)c2)c1C.
What is the InChIKey of ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is UVYGSGKZUKLHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-24-17(23)15-10-19-21(12(15)3)14-7-5-6-13(9-14)20-16(22)8-11(2)18/h5-7,9-11H,4,8,18H2,1-3H3,(H,20,22).
What are the key properties of ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 119732428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).