ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate

C22H23N3O3 — CID 108738872

IUPACethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23N3O3/c1-3-28-22(27)19-15-23-25(2)21(19)24-20(26)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,3,14H2,1-2H3,(H,24,26)
InChIKeyAYBOSGJYBWYRNO-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.76
Rot. Bonds7

About ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate

ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate (PubChem CID 108738872) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate
PubChem CID108738872
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Nameethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23N3O3/c1-3-28-22(27)19-15-23-25(2)21(19)24-20(26)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,3,14H2,1-2H3,(H,24,26)
InChIKeyAYBOSGJYBWYRNO-UHFFFAOYSA-N
XLogP3.76
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761488
ethyl 5-(3,3-diphenylpropanoylamino)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556619
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
ethyl 5-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 110459593
ethyl 5-(3-methoxypropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110480553
ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761486
ethyl 5-(2,2-dimethylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110460718
ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 108761554
ethyl 1-methyl-5-[[2-(N-methyl-2-phenoxyanilino)acetyl]amino]pyrazole-4-carboxylate
CID 56578955
ethyl 5-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19477715
ethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate
CID 108738766
ethyl 1-methyl-5-[[2-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]acetyl]amino]pyrazole-4-carboxylate
CID 56541411

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate (CID 108738872) is ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate?
The InChIKey is AYBOSGJYBWYRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-28-22(27)19-15-23-25(2)21(19)24-20(26)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,3,14H2,1-2H3,(H,24,26).
What are the key properties of ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate?
ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 108738872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).