methyl 1-(2-phenylethyl)-4-(3-phenylpropanoylamino)pyrazole-3-carboxylate

C22H23N3O3 — CID 25009729

IUPACmethyl 1-(2-phenylethyl)-4-(3-phenylpropanoylamino)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CCc1ccccc1
InChIInChI=1S/C22H23N3O3/c1-28-22(27)21-19(23-20(26)13-12-17-8-4-2-5-9-17)16-25(24-21)15-14-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,23,26)
InChIKeyNWRGKEXTHLEOQX-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.48
Rot. Bonds8

About methyl 1-(2-phenylethyl)-4-(3-phenylpropanoylamino)pyrazole-3-carboxylate

methyl 1-(2-phenylethyl)-4-(3-phenylpropanoylamino)pyrazole-3-carboxylate (PubChem CID 25009729) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 1-(2-phenylethyl)-4-(3-phenylpropanoylamino)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-phenylethyl)-4-(3-phenylpropanoylamino)pyrazole-3-carboxylate
PubChem CID25009729
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Namemethyl 1-(2-phenylethyl)-4-(3-phenylpropanoylamino)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CCc1ccccc1
InChIInChI=1S/C22H23N3O3/c1-28-22(27)21-19(23-20(26)13-12-17-8-4-2-5-9-17)16-25(24-21)15-14-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,23,26)
InChIKeyNWRGKEXTHLEOQX-UHFFFAOYSA-N
XLogP3.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-phenylethyl)-4-(3-phenylpropanoylamino)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(2-phenylethyl)-4-(3-phenylpropanoylamino)pyrazole-3-carboxylate (CID 25009729) is methyl 1-(2-phenylethyl)-4-(3-phenylpropanoylamino)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-phenylethyl)-4-(3-phenylpropanoylamino)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(2-phenylethyl)-4-(3-phenylpropanoylamino)pyrazole-3-carboxylate is COC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CCc1ccccc1.
What is the InChIKey of methyl 1-(2-phenylethyl)-4-(3-phenylpropanoylamino)pyrazole-3-carboxylate?
The InChIKey is NWRGKEXTHLEOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-28-22(27)21-19(23-20(26)13-12-17-8-4-2-5-9-17)16-25(24-21)15-14-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,23,26).
What are the key properties of methyl 1-(2-phenylethyl)-4-(3-phenylpropanoylamino)pyrazole-3-carboxylate?
methyl 1-(2-phenylethyl)-4-(3-phenylpropanoylamino)pyrazole-3-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-phenylethyl)-4-(3-phenylpropanoylamino)pyrazole-3-carboxylate is sourced from PubChem (CID 25009729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).