[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate

C22H29N5O3 — CID 8994501

About [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate (PubChem CID 8994501) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate
• PubChem CID: 8994501
• Molecular Formula: C22H29N5O3
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.23
• IUPAC Name: [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate
• SMILES: Cc1cc(/C=C/C(=O)O[C@@H](C)C(=O)N(C)CCC#N)c(C)n1-c1ccnn1C(C)C
• InChI: InChI=1S/C22H29N5O3/c1-15(2)27-20(10-12-24-27)26-16(3)14-19(17(26)4)8-9-21(28)30-18(5)22(29)25(6)13-7-11-23/h8-10,12,14-15,18H,7,13H2,1-6H3/b9-8+/t18-/m0/s1
• InChIKey: SONOYPZVAWHKDD-BLGFXRMMSA-N
• XLogP: 3.19
• TPSA: 93.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate?

The IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate (CID 8994501) is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate.

What is the SMILES notation for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate?

The canonical SMILES for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate is Cc1cc(/C=C/C(=O)O[C@@H](C)C(=O)N(C)CCC#N)c(C)n1-c1ccnn1C(C)C.

What is the InChIKey of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate?

The InChIKey is SONOYPZVAWHKDD-BLGFXRMMSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-15(2)27-20(10-12-24-27)26-16(3)14-19(17(26)4)8-9-21(28)30-18(5)22(29)25(6)13-7-11-23/h8-10,12,14-15,18H,7,13H2,1-6H3/b9-8+/t18-/m0/s1.

What are the key properties of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate?

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 411.51 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 8994501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).