[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

C22H22ClN5O3 — CID 55552937

About [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 55552937) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
• PubChem CID: 55552937
• Molecular Formula: C22H22ClN5O3
• Molecular Weight: 439.90 g/mol
• Exact Mass: 439.14
• IUPAC Name: [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
• SMILES: Cc1nn(C)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1cc(C2CC2)nn1-c1ccccc1
• InChI: InChI=1S/C22H22ClN5O3/c1-14-17(22(23)27(2)25-14)10-11-21(30)31-13-20(29)24-19-12-18(15-8-9-15)26-28(19)16-6-4-3-5-7-16/h3-7,10-12,15H,8-9,13H2,1-2H3,(H,24,29)/b11-10+
• InChIKey: WZAKIQVFHCGZSU-ZHACJKMWSA-N
• XLogP: 3.64
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.90
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
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 [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?

The IUPAC name of [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (CID 55552937) is [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.

What is the SMILES notation for [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?

The canonical SMILES for [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1cc(C2CC2)nn1-c1ccccc1.

What is the InChIKey of [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?

The InChIKey is WZAKIQVFHCGZSU-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-14-17(22(23)27(2)25-14)10-11-21(30)31-13-20(29)24-19-12-18(15-8-9-15)26-28(19)16-6-4-3-5-7-16/h3-7,10-12,15H,8-9,13H2,1-2H3,(H,24,29)/b11-10+.

What are the key properties of [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?

[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 439.90 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 55552937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).