1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one

C18H20ClN3O2 — CID 167534117

IUPAC1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cccn2)[C@H](OCc2cc(C)cc(Cl)c2)C1
InChIInChI=1S/C18H20ClN3O2/c1-3-18(23)21-10-16(22-6-4-5-20-22)17(11-21)24-12-14-7-13(2)8-15(19)9-14/h3-9,16-17H,1,10-12H2,2H3/t16-,17-/m1/s1
InChIKeyVEYADFWQTBIPIG-IAGOWNOFSA-N
MW345.83 g/mol
LogP3.00
Rot. Bonds5

About 1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 167534117) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID167534117
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cccn2)[C@H](OCc2cc(C)cc(Cl)c2)C1
InChIInChI=1S/C18H20ClN3O2/c1-3-18(23)21-10-16(22-6-4-5-20-22)17(11-21)24-12-14-7-13(2)8-15(19)9-14/h3-9,16-17H,1,10-12H2,2H3/t16-,17-/m1/s1
InChIKeyVEYADFWQTBIPIG-IAGOWNOFSA-N
XLogP3.00
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one 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 1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one (CID 167534117) is 1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2cccn2)[C@H](OCc2cc(C)cc(Cl)c2)C1.
What is the InChIKey of 1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VEYADFWQTBIPIG-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-3-18(23)21-10-16(22-6-4-5-20-22)17(11-21)24-12-14-7-13(2)8-15(19)9-14/h3-9,16-17H,1,10-12H2,2H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 345.83 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[(3-chloro-5-methylphenyl)methoxy]-4-pyrazol-1-ylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167534117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).