N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide

C21H24ClN5O3 — CID 3703078

About N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide

N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide (PubChem CID 3703078) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide
• PubChem CID: 3703078
• Molecular Formula: C21H24ClN5O3
• Molecular Weight: 429.91 g/mol
• Exact Mass: 429.16
• IUPAC Name: N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)NCC(=O)N1CCCN1C(=O)C=Cc1c(C)nn(C)c1Cl
• InChI: InChI=1S/C21H24ClN5O3/c1-14-7-4-5-8-16(14)21(30)23-13-19(29)27-12-6-11-26(27)18(28)10-9-17-15(2)24-25(3)20(17)22/h4-5,7-10H,6,11-13H2,1-3H3,(H,23,30)
• InChIKey: WFORPQIYVDOIBT-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.91
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide?

The IUPAC name of N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide (CID 3703078) is N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide.

What is the SMILES notation for N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide?

The canonical SMILES for N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCC(=O)N1CCCN1C(=O)C=Cc1c(C)nn(C)c1Cl.

What is the InChIKey of N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide?

The InChIKey is WFORPQIYVDOIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-14-7-4-5-8-16(14)21(30)23-13-19(29)27-12-6-11-26(27)18(28)10-9-17-15(2)24-25(3)20(17)22/h4-5,7-10H,6,11-13H2,1-3H3,(H,23,30).

What are the key properties of N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide?

N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide has a molecular weight of 429.91 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 3703078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).