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

C21H24ClN5O3 — CID 3763549

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

N-[3-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-oxopropyl]benzamide (PubChem CID 3763549) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is N-[3-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-oxopropyl]benzamide
• PubChem CID: 3763549
• Molecular Formula: C21H24ClN5O3
• Molecular Weight: 429.91 g/mol
• Exact Mass: 429.16
• IUPAC Name: N-[3-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-oxopropyl]benzamide
• SMILES: Cc1nn(C)c(Cl)c1C=CC(=O)N1CCCN1C(=O)CCNC(=O)c1ccccc1
• InChI: InChI=1S/C21H24ClN5O3/c1-15-17(20(22)25(2)24-15)9-10-18(28)26-13-6-14-27(26)19(29)11-12-23-21(30)16-7-4-3-5-8-16/h3-5,7-10H,6,11-14H2,1-2H3,(H,23,30)
• InChIKey: NDERENXYWIPDRB-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.91
LogP ≤ 5	2.19
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-[3-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-oxopropyl]benzamide?

The IUPAC name of N-[3-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-oxopropyl]benzamide (CID 3763549) is N-[3-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-oxopropyl]benzamide.

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

The canonical SMILES for N-[3-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-oxopropyl]benzamide is Cc1nn(C)c(Cl)c1C=CC(=O)N1CCCN1C(=O)CCNC(=O)c1ccccc1.

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

The InChIKey is NDERENXYWIPDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-15-17(20(22)25(2)24-15)9-10-18(28)26-13-6-14-27(26)19(29)11-12-23-21(30)16-7-4-3-5-8-16/h3-5,7-10H,6,11-14H2,1-2H3,(H,23,30).

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

N-[3-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-oxopropyl]benzamide has a molecular weight of 429.91 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 3763549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).