2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide

C17H15ClF2N4O2 — CID 172888142

IUPAC2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide
SMILESC=CC(=O)N1CC(NC(=O)c2ccc(-n3cccn3)cc2Cl)C(F)(F)C1
InChIInChI=1S/C17H15ClF2N4O2/c1-2-15(25)23-9-14(17(19,20)10-23)22-16(26)12-5-4-11(8-13(12)18)24-7-3-6-21-24/h2-8,14H,1,9-10H2,(H,22,26)
InChIKeyNTBNFJGKTAAAFZ-UHFFFAOYSA-N
MW380.78 g/mol
LogP2.29
Rot. Bonds4

About 2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide

2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide (PubChem CID 172888142) has the molecular formula C17H15ClF2N4O2 and a molecular weight of 380.78 g/mol. Its IUPAC name is 2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide
PubChem CID172888142
Molecular FormulaC17H15ClF2N4O2
Molecular Weight380.78 g/mol
Exact Mass380.09
IUPAC Name2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide
SMILESC=CC(=O)N1CC(NC(=O)c2ccc(-n3cccn3)cc2Cl)C(F)(F)C1
InChIInChI=1S/C17H15ClF2N4O2/c1-2-15(25)23-9-14(17(19,20)10-23)22-16(26)12-5-4-11(8-13(12)18)24-7-3-6-21-24/h2-8,14H,1,9-10H2,(H,22,26)
InChIKeyNTBNFJGKTAAAFZ-UHFFFAOYSA-N
XLogP2.29
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide?
The IUPAC name of 2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide (CID 172888142) is 2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for 2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide?
The canonical SMILES for 2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide is C=CC(=O)N1CC(NC(=O)c2ccc(-n3cccn3)cc2Cl)C(F)(F)C1.
What is the InChIKey of 2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide?
The InChIKey is NTBNFJGKTAAAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4O2/c1-2-15(25)23-9-14(17(19,20)10-23)22-16(26)12-5-4-11(8-13(12)18)24-7-3-6-21-24/h2-8,14H,1,9-10H2,(H,22,26).
What are the key properties of 2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide?
2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide has a molecular weight of 380.78 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 172888142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).