(E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one

C24H26BrN5O3 — CID 126691079

About (E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one

(E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one (PubChem CID 126691079) has the molecular formula C24H26BrN5O3 and a molecular weight of 512.41 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one
• PubChem CID: 126691079
• Molecular Formula: C24H26BrN5O3
• Molecular Weight: 512.41 g/mol
• Exact Mass: 511.12
• IUPAC Name: (E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one
• SMILES: Nc1c(C(N)O)c(-c2ccc(Oc3ccccc3)cc2)nn1[C@@H]1CCN(C(=O)/C=C/CBr)C1
• InChI: InChI=1S/C24H26BrN5O3/c25-13-4-7-20(31)29-14-12-17(15-29)30-23(26)21(24(27)32)22(28-30)16-8-10-19(11-9-16)33-18-5-2-1-3-6-18/h1-11,17,24,32H,12-15,26-27H2/b7-4+/t17-,24?/m1/s1
• InChIKey: YGCOOFQMOYPVHW-WKVMFKSOSA-N
• XLogP: 3.60
• TPSA: 119.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one?

The IUPAC name of (E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one (CID 126691079) is (E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one.

What is the SMILES notation for (E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one?

The canonical SMILES for (E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one is Nc1c(C(N)O)c(-c2ccc(Oc3ccccc3)cc2)nn1[C@@H]1CCN(C(=O)/C=C/CBr)C1.

What is the InChIKey of (E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one?

The InChIKey is YGCOOFQMOYPVHW-WKVMFKSOSA-N. The full InChI is InChI=1S/C24H26BrN5O3/c25-13-4-7-20(31)29-14-12-17(15-29)30-23(26)21(24(27)32)22(28-30)16-8-10-19(11-9-16)33-18-5-2-1-3-6-18/h1-11,17,24,32H,12-15,26-27H2/b7-4+/t17-,24?/m1/s1.

What are the key properties of (E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one?

(E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one has a molecular weight of 512.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one is sourced from PubChem (CID 126691079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).